C17H20O9
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
    2.8580   -1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669    0.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 11 22  1  0        0
  6 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
  4  1  1  1        0
  6  2  1  1        0
  8  3  1  6        0
  5  4  1  0        0
  6  5  1  0        0
  7  6  1  0        0
  8  7  1  0        0
 21  4  1  0        0
 21  8  1  0        0
 12  9  1  0        0
 10 15  1  0        0
 11 10  2  0        0
 12 11  1  0        0
 13 12  2  0        0
 14 13  1  0        0
 15 14  2  0        0
 16 15  1  0        0
 18 16  2  0        0
 19 17  2  0        0
 19 18  1  0        0
 20 19  1  0        0
 21 20  1  1        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7136   -0.4140
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  24  25  26
M  SBL   2  1   3
M  SMT   2 COOH
M  SBV   2   3   -0.7145   -0.4125
M  END
>  <Reference Substance (en)>
4-Feruloylquinic acid

>  <Product number>
10010

>  <CAS number>
2613-86-7

>  <Molecular formula>
C17H20O9

>  <Molecular weight>
368.34

>  <Synonyms>
4-O-Feruloylquinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Coffea sp.
Daucus sp.
Phellodendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/4-feruloylquinic-acid-10010

>  <SMILES>
O[C@@H]([C@H]1OC(/C=C/C(C=C2OC)=CC=C2O)=O)C[C@](O)(C[C@H]1O)C(O)=O

$$$$
C17H20O9
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.0625    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -1.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  9 22  1  0        0
 24 25  2  0        0
 24 26  1  0        0
  3 24  1  0        0
  6  1  1  1        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
 19  2  1  0        0
 19  6  1  0        0
 10  7  1  0        0
  8 13  1  0        0
  9  8  2  0        0
 10  9  1  0        0
 11 10  2  0        0
 12 11  1  0        0
 13 12  2  0        0
 14 13  1  0        0
 16 14  2  0        0
 17 15  2  0        0
 17 16  1  0        0
 18 17  1  0        0
 19 18  1  6        0
  5 20  1  1        0
  3 21  1  1        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7127   -0.4135
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  24  25  26
M  SBL   2  1   5
M  SMT   2 COOH
M  SBV   2   5   -0.7136    0.4120
M  END
>  <Reference Substance (en)>
3-Feruloylquinic acid

>  <Product number>
10011

>  <CAS number>
1899-29-2

>  <Molecular formula>
C17H20O9

>  <Molecular weight>
368.34

>  <Synonyms>
3-O-Feruloylquinic acid; 3-Ferulylquinic acid; Feruloylquinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Coffea sp
Daucus sp.
Hordeum sp.
Phellodendron sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/3-feruloylquinic-acid-10011

>  <SMILES>
O[C@H]1[C@@H](O)C[C@](C[C@@H]1OC(/C=C/C(C=C2OC)=CC=C2O)=O)(O)C(O)=O

$$$$
C26H26O12
  cdxl220010282517572D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -4.6302   -1.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -2.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -2.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    0.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
  5 34  1  0        0
 37 38  1  0        0
 29 37  1  0        0
 10  1  1  0        0
  7  2  1  6        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  7  6  1  0        0
 20  3  1  0        0
 20  7  1  0        0
 11  8  1  0        0
  9 14  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  2  0        0
 13 12  1  0        0
 14 13  2  0        0
 15 14  1  0        0
 17 15  2  0        0
 18 16  2  0        0
 18 17  1  0        0
 19 18  1  0        0
 20 19  1  1        0
  5 21  1  1        0
  3 22  1  1        0
  2 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  34  35  36
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3   -0.7136   -0.4120
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  37  38
M  SBL   2  1   5
M  SMT   2 OCH3
M  SBV   2   5   -0.7136    0.4120
M  END
>  <Reference Substance (en)>
3-Feruloyl-4-caffeoylquinic acid

>  <Product number>
10012

>  <CAS number>
96990-65-7

>  <Molecular formula>
C26H26O12

>  <Molecular weight>
530.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/3-feruloyl-4-caffeoylquinic-acid-10012

>  <SMILES>
OC1=CC(/C=C/C(O[C@@H]2[C@H](O)C[C@@](C[C@H]2OC(/C=C/C3=CC(OC)=C(O)C=C3)=O)(O)C(O)=O)=O)=CC=C1O

$$$$
C17H20O9
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.0625    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -1.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  9 22  1  0        0
 24 25  2  0        0
 24 26  1  0        0
  3 24  1  0        0
  6  1  1  1        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
 19  2  1  0        0
 19  6  1  0        0
 10  7  1  0        0
  8 13  1  0        0
  9  8  2  0        0
 10  9  1  0        0
 11 10  2  0        0
 12 11  1  0        0
 13 12  2  0        0
 14 13  1  0        0
 16 14  2  0        0
 17 15  2  0        0
 17 16  1  0        0
 18 17  1  0        0
 19 18  1  1        0
  5 20  1  6        0
  3 21  1  1        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7127   -0.4135
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  24  25  26
M  SBL   2  1   5
M  SMT   2 COOH
M  SBV   2   5   -0.7136    0.4120
M  END
>  <Reference Substance (en)>
5-Feruloylquinic acid

>  <Product number>
10013

>  <CAS number>
40242-06-6

>  <Molecular formula>
C17H20O9

>  <Molecular weight>
368.34

>  <Synonyms>
5-O-Feruloylquinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Coffea sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/5-feruloylquinic-acid-10013

>  <SMILES>
O[C@H]1[C@H](O)C[C@](C[C@H]1OC(/C=C/C(C=C2OC)=CC=C2O)=O)(O)C(O)=O

$$$$
C17H26O3
  cdxl220010282517572D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.6366    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0        0
 19 20  1  0        0
  2  1  1  0        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  7  6  1  0        0
  9  7  1  0        0
  9  8  2  0        0
 10  9  1  0        0
 11 10  1  0        0
 14 11  1  0        0
 17 12  1  0        0
 13 18  1  0        0
 14 13  2  0        0
 15 14  1  0        0
 16 15  2  0        0
 17 16  1  0        0
 18 17  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1   1
M  SMT   1 OCH3
M  SBV   1   1    0.0000    0.8236
M  END
>  <Reference Substance (en)>
6-Paradol

>  <Product number>
10014

>  <CAS number>
27113-22-0

>  <Molecular formula>
C17H26O3

>  <Molecular weight>
278.39

>  <Synonyms>
[6]-Gingerone; Paradol;

>  <Class>
Ketones

>  <Occurrence>
Aframomum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/panduratin-a-86209

>  <SMILES>
CCCCCCCC(CCC(C=C1OC)=CC=C1O)=O

$$$$
C15H24N2O2
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -1.4284   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.4420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    1.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -1.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -1.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -2.2660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  8  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  9  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  8 18  1  1        0
  9 19  1  6        0
 10 20  1  6        0
 17 21  2  0        0
 13 22  1  1        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Oxysophoridine

>  <Product number>
10015

>  <CAS number>
1217501-78-4

>  <Molecular formula>
C15H24N2O2

>  <Molecular weight>
264.36

>  <Class>
Alkaloids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/oxysophoridine-10015

>  <SMILES>
[H][C@]1(CN2[C@]3([H])CCCC2=O)CCC[N+]4([O-])[C@]1([H])[C@]3([H])CCC4

$$$$
C21H28O3
  cdxl220010282517572D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.0000   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  5  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  2 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  6 18  1  0        0
 11 19  1  0        0
 20 21  1  0        0
 21 22  2  0        0
  8 21  1  1        0
  1 23  2  0        0
  4 24  2  0        0
M  END
>  <Reference Substance (en)>
Cannabidiol hydroxyquinone

>  <Product number>
10016

>  <CAS number>
137252-25-6

>  <Molecular formula>
C21H28O3

>  <Molecular weight>
328.45

>  <Synonyms>
HU 331; VCE 004

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each COA. 
Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabidiol-hydroxyquinone-10016

>  <SMILES>
CCCCCC(C1=O)=CC(C([C@H]2[C@H](C(C)=C)CCC(C)=C2)=C1O)=O

$$$$
C22H30O4
  cdxl220010282517572D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.4271    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9950   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  1  0        0
  9 24  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  2 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 10 16  1  0        0
  8 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
  2 22  1  0        0
 14 23  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3   -0.7136   -0.4120
M  END
>  <Reference Substance (en)>
Cannabichromenic acid

>  <Product number>
10017

>  <CAS number>
185505-15-1

>  <Molecular formula>
C22H30O4

>  <Molecular weight>
358.47

>  <Synonyms>
CBCA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each COA. 
Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabichromenic-acid-10017

>  <SMILES>
CC(C)=CCCC1(C)C=CC2=C(C=C(CCCCC)C(C(O)=O)=C2O)O1

$$$$
C20H28O4
  cdxl220010282517572D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.0704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    1.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  1  0        0
  5 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 14 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 19 21  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3   -0.7136   -0.4120
M  END
>  <Reference Substance (en)>
Cannabigerovarinic acid

>  <Product number>
10018

>  <CAS number>
64924-07-8

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.43

>  <Synonyms>
Cannabigerovarinic acid A; CBGVA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each COA. 
Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabigerovarinic-acid-10018

>  <SMILES>
OC(C(C/C=C(C)/CCC=C(C)C)=C(O)C=C1CCC)=C1C(O)=O

$$$$
C21H20O13
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -1.0754   -2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -1.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -2.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -3.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    1.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    2.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    1.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    2.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    1.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    3.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -1.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0        0
 34  2  1  6        0
 33  3  1  1        0
 32  4  1  1        0
 31  5  1  1        0
  6  7  2  0        0
  7  8  1  0        0
  8 11  2  0        0
 10  9  2  0        0
  9  6  1  0        0
 10 11  1  0        0
 10 15  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 14 16  1  0        0
 12 22  2  0        0
  6 23  1  0        0
  8 24  1  0        0
 19 25  1  0        0
 18 26  1  0        0
 20 27  1  0        0
 13 28  1  0        0
 29 28  1  1        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
M  END
>  <Reference Substance (en)>
Myricetin 3-galactoside

>  <Product number>
10023

>  <CAS number>
15648-86-9

>  <Molecular formula>
C21H20O13

>  <Molecular weight>
480.38

>  <Synonyms>
Gmelinoside I; Gmelinoside I (Limonium gmelinii); Myricetin 3-O-?-D-galactoside

>  <Class>
Flavonoids

>  <Occurrence>
Abelmoschus sp.
Alnus sp.
Ampelopsis sp.
Bauhinia sp.
Cyperus sp.
Dioscorea sp.
Limoniastrum sp.
Limonium sp.
Maesa sp.
Myrica sp.
Myrtus sp.
Polygonum sp.
Pteleopsis sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/myricetin-3-galactoside-10023

>  <SMILES>
OC[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC2=C(C3=CC(O)=C(O)C(O)=C3)OC4=CC(O)=CC(O)=C4C2=O

$$$$
C11H16O2
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.8543   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    1.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
 10 12  1  0        0
  8 13  1  0        0
M  END
>  <Reference Substance (en)>
Olivetol

>  <Product number>
10024

>  <CAS number>
500-66-3

>  <Molecular formula>
C11H16O2

>  <Molecular weight>
180.24

>  <Synonyms>
5-n-Amylresorcinol; 5-Pentylresorcinol; 

>  <Class>
Phenols

>  <Occurrence>
Hypogymnia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/olivetol-10024

>  <SMILES>
CCCCCC1=CC(O)=CC(O)=C1

$$$$
C12H12O2
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.3138    0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    1.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  7 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
3-Butylidenephthalide

>  <Product number>
10030

>  <CAS number>
551-08-6

>  <Molecular formula>
C12H12O2

>  <Molecular weight>
188.22

>  <Synonyms>
Butylidenephtalide; Ligusticum lactone; 
NSC 325307

>  <Class>
Organic acids & Esters

>  <Occurrence>
Angelica sp.
Ligusticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/10030

>  <SMILES>
O=C1O/C(C2=C1C=CC=C2)=C\CCC

$$$$
C20H26O4
  cdxl220010282517572D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.7136    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  1  0        0
  9 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  2 15  1  0        0
  2 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 19 21  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  22  23  24
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3   -0.7136   -0.4120
M  END
>  <Reference Substance (en)>
Cannabichromevarinic acid

>  <Product number>
10047

>  <CAS number>
64898-02-8

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.42

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each COA. 
Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabichromevarinic-acid-10047

>  <SMILES>
OC(C1=C(C=C2CCC)OC(C)(CCC=C(C)C)C=C1)=C2C(O)=O

$$$$
C21H29BrO2
  cdxl220010282517572D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -0.0000   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.0730    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  5  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  2 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  6 18  1  0        0
  4 19  1  0        0
 11 20  1  0        0
 21 22  1  0        0
 22 23  2  0        0
  8 22  1  1        0
  1 24  1  0        0
M  END
>  <Reference Substance (en)>
4-Monobromocannabidiol

>  <Product number>
10048

>  <CAS number>
112639-10-8

>  <Molecular formula>
C21H29BrO2

>  <Molecular weight>
393.36

>  <Synonyms>
4-MBO-CBD

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. The buyer is advised to check local regulations before purchasing. Please make sure that import into the
 destination country is either non-regulated, or that you have obtained all necessary import permits. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each
 COA. Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/4-monobromocannabidiol-10048

>  <SMILES>
CCCCCC1=C(Br)C(O)=C([C@H]2[C@H](C(C)=C)CCC(C)=C2)C(O)=C1

$$$$
C17H17NO4
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.3557    0.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -1.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6341    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  8 12  1  0        0
  9 13  1  0        0
  1 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
N-Caffeoyltyramine

>  <Product number>
10153

>  <CAS number>
103188-48-3

>  <Molecular formula>
C17H17NO4

>  <Molecular weight>
299.32

>  <Synonyms>
trans-N-Caffeoyltyramine; Typheramide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cannabis sp
Tribulus sp.
Lycium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/n-caffeoyltyramine-10153

>  <SMILES>
O=C(/C=C/C1=CC(O)=C(O)C=C1)NCCC2=CC=C(O)C=C2

$$$$
C14H18O8
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
    0.7645   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -0.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    0.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    2.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -2.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  6  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 11 15  1  1        0
  9 16  1  1        0
 10 17  1  6        0
 12 18  1  6        0
 16 19  1  0        0
 13  8  1  1        0
  7 20  2  0        0
  1 21  1  0        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
Glucovanillin

>  <Product number>
10154

>  <CAS number>
494-08-6

>  <Molecular formula>
C14H18O8

>  <Molecular weight>
314.29

>  <Synonyms>
Avenein; Vanillin glucoside; Vanilloside

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Vanilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/glucovanillin-10154

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC=C(C=O)C=C2OC)[C@@H]1O

$$$$
C21H30O2
  cdxl220010282517572D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.3877    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    1.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -1.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  2  1  0        0
 13 16  1  0        0
 13 17  1  0        0
 14 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 15  1  0        0
 20 22  1  0        0
  3 22  1  0        0
 20 23  1  0        0
M  END
>  <Reference Substance (en)>
Cannabicitran

>  <Product number>
22093

>  <CAS number>
31508-71-1

>  <Molecular formula>
C21H30O2

>  <Molecular weight>
314.46

>  <Synonyms>
CBT; Citrylidenecannabis

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. The buyer is advised to check local regulations before purchasing. Please make sure that import into the
 destination country is either non-regulated, or that you have obtained all necessary import permits. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each
 COA. Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabicitran-22093

>  <SMILES>
CCCCCC1=CC(OC(C)(C)C2C3CC(O4)(C)CC2)=C3C4=C1

$$$$
C13H16N2O2
  cdxl220010282517572D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.7304   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -1.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    1.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  1 16  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  16  17
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Melatonin

>  <Product number>
22330

>  <CAS number>
73-31-4

>  <Molecular formula>
C13H16N2O2

>  <Molecular weight>
232.28

>  <Synonyms>
N-Acetyl-5-methoxytryptamine; Circadin; Melatol; Melatonine; Melaxen; Melovine; Regulin; Slenyto

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.
Hypericum sp.
Pistacia sp.
Scutellaria sp.
Solanum sp.
Vitis sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/melatonin-22330

>  <SMILES>
O=C(C)NCCC1=CNC(C1=C2)=CC=C2OC

$$$$
C12H16O3
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  1 10  1  0        0
 12 13  1  0        0
  2 12  1  0        0
 14 15  1  0        0
  6 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  10  11
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  12  13
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.7145    0.4125
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  14  15
M  SBL   3  1   6
M  SMT   3 OCH3
M  SBV   3   6    0.0000   -0.8250
M  END
>  <Reference Substance (en)>
Elemicin

>  <Product number>
22469

>  <CAS number>
487-11-6

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.25

>  <Synonyms>
NCS 16704

>  <Class>
Phenylpropanes

>  <Occurrence>
Canarium sp.
Myristica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/elemicin-22469

>  <SMILES>
C=CCC(C=C1OC)=CC(OC)=C1OC

$$$$
C12H14O4
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4271    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
  2 13  1  0        0
 15 16  1  0        0
  3 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  6 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  1  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7136    0.4120
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  15  16
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.0000    0.8240
M  END
>  <Reference Substance (en)>
Dillapiole

>  <Product number>
22470

>  <CAS number>
484-31-1

>  <Molecular formula>
C12H14O4

>  <Molecular weight>
222.24

>  <Synonyms>
Dill apiole

>  <Class>
Phenylpropanes

>  <Occurrence>
Anethum sp.
Petroselinum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/dillapiole-22470

>  <SMILES>
C=CCC1=C(C(OC)=C2C(OCO2)=C1)OC

$$$$
C12H14O4
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    1.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
  2 13  1  0        0
 15 16  1  0        0
  5 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  6 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  1  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  13  14
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  15  16
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Apiole

>  <Product number>
22471

>  <CAS number>
523-80-8

>  <Molecular formula>
C12H14O4

>  <Molecular weight>
222.24

>  <Synonyms>
Apioline; Parsley apiole; Parsley camphor

>  <Class>
Phenylpropanes

>  <Occurrence>
Anethum sp.
Foeniculum sp.
Petroselinum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/apiole-22471

>  <SMILES>
C=CCC1=CC(OC)=C2C(OCO2)=C1OC

$$$$
C20H20ClNO4
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.4954   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.8252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -2.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -1.7359    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  3 20  1  0        0
  2 22  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 18 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 16 13  1  0        0
 17 18  1  0        0
 17 19  1  0        0
M  CHG  2  10   1  26  -1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.0019    0.8245
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1   3
M  SMT   2 OCH3
M  SBV   2   3    0.7144    0.4117
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  24  25
M  SBL   3  1   6
M  SMT   3 OCH3
M  SBV   3   6   -0.7134   -0.4143
M  END
>  <Reference Substance (en)>
Columbamine chloride

>  <Product number>
22604

>  <CAS number>
1916-10-5

>  <Molecular formula>
C20H20NO4Cl

>  <Molecular weight>
373.83

>  <Synonyms>
Columbamin chloride; Dehydroisocorypalmine chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Berberis sp.
Coptis sp.
Corydalis sp.
Jateorhiza sp.
Mahonia sp.
Phellondendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/columbamine-chloride-22604

>  <SMILES>
OC1=CC2=C(C=C1OC)CC[N+]3=CC4=C(C(OC)=CC=C4C=C32)OC.[Cl-]

$$$$
C23H22O6
  cdxl220010282517572D

 31 35  0  0  1  0  0  0  0  0999 V2000
   -1.8416   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -1.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
 12 28  1  0        0
 30 31  1  0        0
 13 30  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  6 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  1  1  0        0
  8 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18  9  1  0        0
 15 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 16  1  0        0
  5 23  1  1        0
  4 24  1  1        0
 10 25  2  0        0
 21 26  1  0        0
 21 27  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  30  31
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Deguelin

>  <Product number>
22641

>  <CAS number>
522-17-8

>  <Molecular formula>
C23H22O6

>  <Molecular weight>
394.42

>  <Synonyms>
(-)-Deguelin

>  <Class>
Flavonoids

>  <Occurrence>
Derris sp.
Lablab sp.
Lonchocarpus sp.
Millettia sp.
Tephrosia sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/deguelin-22641

>  <SMILES>
[H][C@@]12[C@@](OC(C(C=CC(C)(C)O3)=C3C=C4)=C4C2=O)([H])COC5=C1C=C(C(OC)=C5)OC

$$$$
C23H22O6
  cdxl220010282517572D

 31 35  0  0  1  0  0  0  0  0999 V2000
   -1.9007    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -1.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -3.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    3.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
 12 28  1  0        0
 30 31  1  0        0
 13 30  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  6 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  1  1  0        0
  8 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18  9  1  0        0
  5 19  1  1        0
  4 20  1  1        0
 10 21  2  0        0
 15 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 16  1  0        0
 23 25  1  1        0
 25 26  1  0        0
 25 27  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  30  31
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Rotenone

>  <Product number>
22642

>  <CAS number>
83-79-4

>  <Molecular formula>
C23H22O6

>  <Molecular weight>
394.42

>  <Synonyms>
(-)-Rotenone; Cenol Garden Dust, CFT Legumine;
Chem Fish; Chem-Mite; Cuberol; Curex flea duster; Dactinol; Deril; Derrin; Derris; Dri-kil; Fish Tox; Fish Tox 5; Green cross warble poweder; Liquid Derr
is; Nicouline; Noxfire; Noxfish; Paraderil; Ronone; Rotacide; Rotena; Rotenox; Rotocide; Sinid; A Chem Fish; Tox-R; Tubatoxin; YuTengTong

>  <Class>
Flavonoids

>  <Occurrence>
Derris sp.
Lonchocarpus sp.
Saurauia sp.
Tephrosia sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/rotenone-22642

>  <SMILES>
[H][C@@]12[C@@](OC(C(C[C@H](C(C)=C)O3)=C3C=C4)=C4C2=O)([H])COC5=C1C=C(C(OC)=C5)OC

$$$$
C12H16O4
  cdxl220010282517572D

 16 17  0  0  1  0  0  0  0  0999 V2000
   -1.2435    1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1        0
 16  2  1  6        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
 10  6  2  0        0
  8  7  2  0        0
  8 12  1  0        0
  9  8  1  0        0
 10  9  1  0        0
 13 10  1  0        0
 11 16  1  0        0
 12 11  1  0        0
 13 12  2  0        0
 14 13  1  0        0
 15 14  1  0        0
 16 15  1  0        0
M  END
>  <Reference Substance (en)>
Senkyunolide I

>  <Product number>
23349

>  <CAS number>
94596-28-8

>  <Molecular formula>
C12H16O4

>  <Molecular weight>
224.25

>  <Class>
Organic acids & Esters

>  <Occurrence>
Angelica sp.
Ligusticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/23349

>  <SMILES>
O[C@@H](C(C(O/1)=O)=C(CC2)C1=C\CCC)[C@H]2O

$$$$
C10H13NO3
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  2 11  1  0        0
 13 14  1  0        0
  9 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  7  8  1  0        0
  4  9  1  0        0
  9 10  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  11  12
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  13  14
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Nigelline

>  <Product number>
23736

>  <CAS number>
483-64-7

>  <Molecular formula>
C10H13NO3

>  <Molecular weight>
195.22

>  <Synonyms>
Damascenine; Methyldamascenine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nigella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/nigelline-23736

>  <SMILES>
CNC1=C(C(OC)=O)C=CC=C1OC

$$$$
C10H12O2
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  2  0        0
  3  8  2  0        0
  2  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
  5 12  1  0        0
M  END
>  <Reference Substance (en)>
Thymoquinone

>  <Product number>
23737

>  <CAS number>
490-91-5

>  <Molecular formula>
C10H12O2

>  <Molecular weight>
164.20

>  <Synonyms>
Thymoquin

>  <Class>
Quinones

>  <Occurrence>
Juniperus sp.
Nigella sp
Satureja sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/thymoquinone-23737

>  <SMILES>
O=C(C=C1C(C)C)C(C)=CC1=O

$$$$
C28H44O
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.8916   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -0.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -1.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
  5 19  1  1        0
 10 20  1  6        0
 11 21  1  6        0
 12 22  1  1        0
 17 23  1  6        0
 17 24  1  0        0
 24 25  1  0        0
 24 26  1  6        0
 25 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 28 30  1  1        0
 29 31  1  0        0
 29 32  1  0        0
M  END
>  <Reference Substance (en)>
Ergosterol

>  <Product number>
23743

>  <CAS number>
57-87-4

>  <Molecular formula>
C28H44O

>  <Molecular weight>
396.65

>  <Synonyms>
Ergosterin; Provitamin D; Provitamin D2

>  <Class>
Isoprenoids

>  <Occurrence>
Claviceps sp.
Cordyceps sp.
Ganoderma sp.
Ginkgo sp.
Lycium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/ergosterol-23743

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC=C3[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4([C@H](C)/C=C/[C@H](C)C(C)C)[H]

$$$$
C19H21ClN2
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.8410   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.3024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    1.0782    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19  7  1  0        0
  1 20  1  0        0
  2 21  1  0        0
M  CHG  2   5   1  22  -1
M  END
>  <Reference Substance (en)>
Lepidiline A

>  <Product number>
23755

>  <CAS number>
596093-98-0

>  <Molecular formula>
C19H21N2 x Cl

>  <Molecular weight>
312.84

>  <Synonyms>
Macaline A

>  <Class>
Imidazole
alkaloids

>  <Occurrence>
Lepidium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/lepidiline-a-23755

>  <SMILES>
CC1=C(C)N(CC2=CC=CC=C2)C=[N+]1CC3=CC=CC=C3.[Cl-]

$$$$
C20H23ClN2
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8410   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.3024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    1.1401    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19  7  1  0        0
  1 20  1  0        0
  2 21  1  0        0
  4 22  1  0        0
M  CHG  2   5   1  23  -1
M  END
>  <Reference Substance (en)>
Lepidiline B

>  <Product number>
23756

>  <CAS number>
596093-97-9

>  <Molecular formula>
C20H23N2 x Cl

>  <Molecular weight>
326.86

>  <Synonyms>
Macaline B

>  <Class>
Imidazole
alkaloids

>  <Occurrence>
Lepidium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/lepidiline-b-23756

>  <SMILES>
CC1=C(C)N(CC2=CC=CC=C2)C(C)=[N+]1CC3=CC=CC=C3.[Cl-]

$$$$
C20H23ClN2O
  cdxl220010282517572D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.8410   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -0.4115    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.4262    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19  7  1  0        0
  1 20  1  0        0
  2 21  1  0        0
 11 22  1  0        0
 22 23  1  0        0
M  CHG  2   5   1  24  -1
M  END
>  <Reference Substance (en)>
Lepidiline C

>  <Product number>
23757

>  <CAS number>
2750933-59-4

>  <Molecular formula>
C20H23N2O x Cl

>  <Molecular weight>
342.86

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lepidium sp.

>  <Notes>
The counterion is determined quantitatively and treated as an impurity in the calculation of the absolute purity of this reference substance. The assigned absolute purity on the certificate of analysi
s of this reference standard, therefore, refers to the pure lepidiline C.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/lepidiline-c-23757

>  <SMILES>
CC1=C(C)N(CC2=CC=CC=C2)C=[N+]1CC3=CC(OC)=CC=C3.[Cl-]

$$$$
C13H14N2O2
  cdxl220010282517572D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.5675   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -0.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    1.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    2.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  1  1  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 10 14  1  0        0
 12 15  1  0        0
 15 16  1  0        0
 15 17  2  0        0
M  END
>  <Reference Substance (en)>
1-Methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid

>  <Product number>
23758

>  <CAS number>
5470-37-1

>  <Molecular formula>
C13H14N2O2

>  <Molecular weight>
230.26

>  <Synonyms>
MTCA; Tetrahydroharman-3-carboxylic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aralia sp.
Lepidium sp.
Momordica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/1-methyl-1-2-3-4-tetrahydro-beta-carboline-3-carboxylic-acid-23758

>  <SMILES>
CC(NC(C(O)=O)C1)C2=C1C3=CC=CC=C3N2

$$$$
C23H39NO
  cdxl220010282517572D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
M  END
>  <Reference Substance (en)>
Macamide B

>  <Product number>
23759

>  <CAS number>
74058-71-2

>  <Molecular formula>
C23H39NO

>  <Molecular weight>
345.56

>  <Synonyms>
N-Benzylhexadecanamide; Macamide 1

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lepidium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/macamide-b-23759

>  <SMILES>
O=C(CCCCCCCCCCCCCCC)NCC1=CC=CC=C1

$$$$
C23H26O5
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -3.8817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    1.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
  2 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 10 17  2  0        0
  9 18  1  1        0
 12 19  2  0        0
 11 20  1  6        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Monascorubrin

>  <Product number>
23760

>  <CAS number>
13283-90-4

>  <Molecular formula>
C23H26O5

>  <Molecular weight>
382.45

>  <Synonyms>
Monasred

>  <Class>
Phenylpropanes

>  <Occurrence>
Monascus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/monascorubrin-23760

>  <SMILES>
C/C=C/C(OC=C1C2=O)=CC1=CC([C@@]2(C)O3)=C(C(CCCCCCC)=O)C3=O

$$$$
C23H30O5
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -3.8817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    1.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
  2 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 10 17  2  0        0
  9 18  1  1        0
  8 19  1  6        0
 12 20  2  0        0
 11 21  1  6        0
 21 22  1  0        0
 21 23  2  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
M  END
>  <Reference Substance (en)>
Ankaflavin

>  <Product number>
23761

>  <CAS number>
50980-32-0

>  <Molecular formula>
C23H30O5

>  <Molecular weight>
386.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Monascus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/ankaflavin-23761

>  <SMILES>
C/C=C/C1=CC(C[C@@]([C@@H](C(CCCCCCC)=O)C(O2)=O)([H])[C@]2(C)C3=O)=C3CO1

$$$$
C21H26O5
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -3.1756    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
  2 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 10 17  2  0        0
  9 18  1  1        0
  8 19  1  6        0
 12 20  2  0        0
 11 21  1  6        0
 21 22  1  0        0
 21 23  2  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Monascin

>  <Product number>
23762

>  <CAS number>
21516-68-7

>  <Molecular formula>
C21H26O5

>  <Molecular weight>
358.43

>  <Synonyms>
Monascoflavine

>  <Class>
Phenylpropanes

>  <Occurrence>
Monascus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/monascin-23762

>  <SMILES>
C/C=C/C1=CC(C[C@@]([C@@H](C(CCCCC)=O)C(O2)=O)([H])[C@]2(C)C3=O)=C3CO1

$$$$
C16H29NO
  cdxl220010282517572D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.4975   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  1  5  2  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  1  0        0
  4 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
M  END
>  <Reference Substance (en)>
Dodeca 2E,4E-dienoic acid isobutylamide

>  <Product number>
24688

>  <CAS number>
24738-51-0

>  <Molecular formula>
C16H29NO

>  <Molecular weight>
251.41

>  <Synonyms>
Kalecide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Echinacea sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/24688

>  <SMILES>
O=C(NCC(C)C)/C=C/C=C/CCCCCCC

$$$$
C40H56O2
  cdxl220010282517572D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -8.2164    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9309    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
  5 25  1  0        0
  1 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
  9 29  1  0        0
 13 30  1  0        0
 18 31  1  0        0
 22 32  1  0        0
 24 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 38 39  1  0        0
 38 40  1  0        0
 34 41  1  0        0
 36 42  1  6        0
M  END
>  <Reference Substance (en)>
Zeaxanthin

>  <Product number>
24689

>  <CAS number>
144-68-3

>  <Molecular formula>
C40H56O2

>  <Molecular weight>
568.87

>  <Synonyms>
Anchovyxanthin; Zeaxanthol

>  <Class>
Isoprenoids

>  <Occurrence>
Lycium sp.
Tagetes sp.

>  <Notes>
Packed under nitrogen. Recommended to be stored under inert atmosphere. Avoid exposure to oxygen and light. 

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/zeaxanthin-24689

>  <SMILES>
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1

$$$$
C35H56O5
  cdxl220010282517572D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.2868    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0        0
  3 39  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 25 31  1  0        0
 29 32  1  0        0
  1 33  1  0        0
  6 34  1  0        0
 34 35  2  0        0
  9 36  2  0        0
 22 37  1  0        0
 37 38  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  39  40
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000    0.8250
M  END
>  <Reference Substance (en)>
Hericene A

>  <Product number>
24830

>  <CAS number>
157207-54-0

>  <Molecular formula>
C35H56O5

>  <Molecular weight>
556.82

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hericium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/hericene-a-24830

>  <SMILES>
C/C(C)=C/CC/C(C)=C/CC1=C(O)C(C=O)=C(COC(CCCCCCCCCCCCCCC)=O)C=C1OC

$$$$
C37H60O5
  cdxl220010282517572D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -5.0013    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
  3 41  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 25 31  1  0        0
 29 32  1  0        0
  1 33  1  0        0
  6 34  1  0        0
 34 35  2  0        0
  9 36  2  0        0
 22 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  41  42
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000    0.8250
M  END
>  <Reference Substance (en)>
Hericene C

>  <Product number>
24831

>  <CAS number>
157207-56-2

>  <Molecular formula>
C37H60O5

>  <Molecular weight>
584.87

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hericium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/hericene-c-24831

>  <SMILES>
CC(C)=CCC/C(C)=C/CC1=C(O)C(C=O)=C(COC(CCCCCCCCCCCCCCCCC)=O)C=C1OC

$$$$
C37H56O5
  cdxl220010282517572D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
  3 41  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
  2 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 19 25  1  0        0
 23 26  1  0        0
  1 27  1  0        0
  6 28  1  0        0
 28 29  2  0        0
  9 30  2  0        0
 16 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  41  42
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000    0.8250
M  END
>  <Reference Substance (en)>
Hericene D

>  <Product number>
24832

>  <CAS number>
1343477-87-1

>  <Molecular formula>
C37H56O5

>  <Molecular weight>
580.84

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hericium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/hericene-d-24832

>  <SMILES>
C/C(C)=C/CC/C(C)=C/CC1=C(O)C(C=O)=C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C=C1OC

$$$$
C35H54O6
  cdxl220010282517572D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -4.2868    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0        0
  3 40  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 25 31  1  0        0
 29 32  1  0        0
  1 33  1  0        0
  6 34  1  0        0
 34 35  2  0        0
  9 36  2  0        0
 22 37  1  0        0
 37 38  1  0        0
 27 39  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000    0.8250
M  END
>  <Reference Substance (en)>
Hericenone C

>  <Product number>
24833

>  <CAS number>
137592-03-1

>  <Molecular formula>
C35H54O6

>  <Molecular weight>
570.80

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hericium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/hericenone-c-24833

>  <SMILES>
C/C(C)=C/C(C/C(C)=C/CC1=C(O)C(C=O)=C(COC(CCCCCCCCCCCCCCC)=O)C=C1OC)=O

$$$$
C37H58O6
  cdxl220010282517572D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -5.0013    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
  3 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 25 31  1  0        0
 29 32  1  0        0
  1 33  1  0        0
  6 34  1  0        0
 34 35  2  0        0
  9 36  2  0        0
 22 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 27 41  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000    0.8250
M  END
>  <Reference Substance (en)>
Hericenone D

>  <Product number>
24834

>  <CAS number>
137592-04-2

>  <Molecular formula>
C37H58O6

>  <Molecular weight>
598.85

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hericium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/hericenone-d-24834

>  <SMILES>
C/C(C)=C/C(C/C(C)=C/CC1=C(O)C(C=O)=C(COC(CCCCCCCCCCCCCCCCC)=O)C=C1OC)=O

$$$$
C37H54O6
  cdxl220010282517572D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
  3 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
  2 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 19 25  1  0        0
 23 26  1  0        0
  1 27  1  0        0
  6 28  1  0        0
 28 29  2  0        0
  9 30  2  0        0
 16 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 21 41  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000    0.8250
M  END
>  <Reference Substance (en)>
Hericenone E

>  <Product number>
24835

>  <CAS number>
137592-05-3

>  <Molecular formula>
C37H54O6

>  <Molecular weight>
594.82

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hericium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/hericenone-e-24835

>  <SMILES>
C/C(C)=C/C(C/C(C)=C/CC1=C(O)C(C=O)=C(COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C=C1OC)=O

$$$$
C33H53NO6
  cdxl220010282517572D

 46 52  0  0  1  0  0  0  0  0999 V2000
   -2.0963   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    1.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096   -1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -0.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -1.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   -0.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -2.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 22 25  1  6        0
 19 26  1  6        0
 20 27  1  6        0
 16 28  1  6        0
 17 29  1  6        0
 11 30  1  6        0
  2 31  1  1        0
  5 32  1  1        0
  9 33  1  1        0
 12 34  1  1        0
 10 35  1  6        0
 36 31  1  1        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 38 42  1  1        0
 40 43  1  1        0
 39 44  1  6        0
 41 45  1  6        0
 42 46  1  0        0
M  END
>  <Reference Substance (en)>
gamma-Chaconine

>  <Product number>
25113

>  <CAS number>
511-36-4

>  <Molecular formula>
C33H53NO6

>  <Molecular weight>
559.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/25113

>  <SMILES>
C[C@@H]1CN2[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@H](C)[C@@]2([H])CC1

$$$$
C12H12N2
  cdxl220010282517572D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.8772    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.9288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 11  1  0        0
M  END
>  <Reference Substance (en)>
Withasomnine

>  <Product number>
25114

>  <CAS number>
10183-74-1

>  <Molecular formula>
C12H12N2

>  <Molecular weight>
184.24

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/withasomnine-25114

>  <SMILES>
C1(C2=C3N(CCC3)N=C2)=CC=CC=C1

$$$$
C9H15N3O2S
  cdxl220010282517572D

 15 15  0  0  1  0  0  0  0  0999 V2000
    0.6232    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.7519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.4679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.1470    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  2  0        0
  2  7  1  0        0
  7  8  1  0        0
  8  9  1  6        0
  8 10  1  0        0
  9 11  1  0        0
  9 12  1  0        0
  9 13  1  0        0
 10 14  1  0        0
 10 15  2  0        0
M  CHG  2   9   1  14  -1
M  END
>  <Reference Substance (en)>
L-(+)-Ergothioneine

>  <Product number>
25279

>  <CAS number>
497-30-3

>  <Molecular formula>
C9H15N3O2S

>  <Molecular weight>
229.30

>  <Synonyms>
2-Mercaptohistidine betaine; 2-Mercaptohistidine trimethylbetaine; Ergothioneine; Ergothionin; L-(+)-Ergothionene; Phytothioneine; Thiasine; Thioneine; Thiotaine; Thiotane

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Armillaria sp.
Aspergillus sp.
Claviceps sp.
Lentinula sp.
Pleurotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/l-ergothioneine-25279

>  <SMILES>
S=C1NC(C[C@@H](C([O-])=O)[N+](C)(C)C)=CN1

$$$$
C8H15NO
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.8535    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  8 10  1  0        0
M  END
>  <Reference Substance (en)>
Isopelletierine hydrochloride

>  <Product number>
25280

>  <CAS number>
5984-61-2

>  <Molecular formula>
C8H15NO x HCl

>  <Molecular weight>
177.67

>  <Synonyms>
Pelletierine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Punica sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/25280

>  <SMILES>
O=C(C)CC1NCCCC1

$$$$
C16H19KN2O10S2
  cdxl220010282517572D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -0.5045   -1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -1.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.1062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.9034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -2.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -2.3157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.9281    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 27 28  2  0        0
 27 29  2  0        0
 27 30  1  0        0
  4 27  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  5  2  1  0        0
  6  5  1  6        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  1  0        0
  7 12  1  1        0
  8 13  1  6        0
  9 14  1  1        0
 10 15  1  6        0
 15 16  1  0        0
  1 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 17  1  0        0
 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 21  1  0        0
 25 26  1  0        0
M  CHG  2  30  -1  31   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  27  28  29  30
M  SBL   1  1   4
M  SMT   1 SO3-
M  SBV   1   4   -0.7145    0.4125
M  END
>  <Reference Substance (en)>
4-Hydroxyglucobrassicin potassium salt

>  <Product number>
25448

>  <CAS number>
83327-20-2

>  <Molecular formula>
C16H19N2O10S2K

>  <Molecular weight>
502.56

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/25448

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CC2=CNC3=C2C(O)=CC=C3)=N\OS(=O)([O-])=O.[K+]

$$$$
C17H21KN2O10S2
  cdxl220010282517572D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -0.5045   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -1.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    0.0143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -0.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.7828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -2.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -2.1952    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3677   -2.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.8076    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 26 27  2  0        0
 26 28  2  0        0
 26 29  1  0        0
  4 26  1  0        0
 30 31  1  0        0
 25 30  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  5  2  1  0        0
  6  5  1  6        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  1  0        0
  7 12  1  1        0
  8 13  1  6        0
  9 14  1  1        0
 10 15  1  6        0
 15 16  1  0        0
  1 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 17  1  0        0
 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 21  1  0        0
M  CHG  2  29  -1  32   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1   4
M  SMT   1 SO3-
M  SBV   1   4   -0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  30  31
M  SBL   2  1   6
M  SMT   2 OCH3
M  SBV   2   6   -0.1856    0.8038
M  END
>  <Reference Substance (en)>
4-Methoxyglucobrassicin potassium salt

>  <Product number>
25449

>  <CAS number>
1350364-29-2

>  <Molecular formula>
C17H22N2O10S2K

>  <Molecular weight>
517.60

>  <Synonyms>
4-Methoxyindol-3-methyl glucosinolate

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/4-methoxyglucobrassicin-potassium-salt-25449

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CC2=CNC3=C2C(OC)=CC=C3)=N\OS(=O)([O-])=O.[K+]

$$$$
C17H21KN2O10S2
  cdxl220010282517572D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -0.5045   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -1.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    2.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.9937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -2.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -2.4060    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2149    0.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -2.0184    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 26 27  2  0        0
 26 28  2  0        0
 26 29  1  0        0
  4 26  1  0        0
 30 31  1  0        0
 19 30  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  5  2  1  0        0
  6  5  1  6        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  1  0        0
  7 12  1  1        0
  8 13  1  6        0
  9 14  1  1        0
 10 15  1  6        0
 15 16  1  0        0
  1 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 17  1  0        0
 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 21  1  0        0
M  CHG  2  29  -1  32   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  4  26  27  28  29
M  SBL   1  1   4
M  SMT   1 SO3-
M  SBV   1   4   -0.7145    0.4125
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  30  31
M  SBL   2  1   6
M  SMT   2 OCH3
M  SBV   2   6   -0.2135   -0.7969
M  END
>  <Reference Substance (en)>
Neoglucobrassicin potassium salt

>  <Product number>
25450

>  <CAS number>
1258955-67-7

>  <Molecular formula>
C17H22N2O10S2K

>  <Molecular weight>
517.60

>  <Synonyms>
1-Methoxyglucobrassicin; 1-Methoxy-3-indolylmethyl glucosinolate; Neoglucobrassicine

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/neoglucobrassicin-potassium-salt-25450

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CC2=CN(OC)C3=C2C=CC=C3)=N\OS(=O)([O-])=O.[K+]

$$$$
C19H29NO3
  cdxl220010282517572D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.2840   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0        0
 22 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
  9 18  2  0        0
  2 19  1  0        0
 17 20  1  0        0
 17 21  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   1
M  SMT   1 OCH3
M  SBV   1   1    0.7161   -0.4132
M  END
>  <Reference Substance (en)>
Homocapsaicin

>  <Product number>
25561

>  <CAS number>
58493-48-4

>  <Molecular formula>
C19H29NO3

>  <Molecular weight>
319.44

>  <Synonyms>
Homocapsaicin I

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/homocapsaicin-25561

>  <SMILES>
O=C(CCCCC/C=C/C(C)C)NCC1=CC(OC)=C(O)C=C1

$$$$
C19H31NO3
  cdxl220010282517572D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.2840   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0        0
 22 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  9 18  2  0        0
  2 19  1  0        0
 17 20  1  0        0
 17 21  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  22  23
M  SBL   1  1   1
M  SMT   1 OCH3
M  SBV   1   1    0.7161   -0.4132
M  END
>  <Reference Substance (en)>
Homodihydrocapsaicin

>  <Product number>
25562

>  <CAS number>
20279-06-5

>  <Molecular formula>
C19H31NO3

>  <Molecular weight>
321.46

>  <Synonyms>
Homodihydrocapsaicin I

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/homodihydrocapsaicin-25562

>  <SMILES>
O=C(CCCCCCCC(C)C)NCC1=CC(OC)=C(O)C=C1

$$$$
C30H50O2
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -3.8999   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -2.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    1.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -2.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
 14 17  1  6        0
 13 18  1  1        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 13  1  0        0
 21 22  1  0        0
 21 23  1  6        0
 22 24  1  0        0
 22 25  1  6        0
 24 26  1  0        0
 26 27  1  0        0
  3 28  1  0        0
  3 29  1  0        0
  6 30  1  6        0
 24 31  1  1        0
 27 32  2  0        0
 32 33  1  0        0
 32 34  1  0        0
M  END
>  <Reference Substance (en)>
Inotodiol

>  <Product number>
25903

>  <CAS number>
35963-37-2

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.72

>  <Class>
Isoprenoids

>  <Occurrence>
Inonotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/25903

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CCC3=C2CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@H](C)[C@H](O)C/C=C(C)/C)C)([H])C1(C)C

$$$$
C25H36O6
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.7088    1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -1.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  6 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
  3 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
  5 18  1  1        0
  7 19  1  6        0
 12 20  1  0        0
 20 21  2  0        0
 14 22  1  1        0
 20 23  1  0        0
 24 22  1  1        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 29 30  1  6        0
 27 31  1  6        0
 28 32  1  1        0
M  END
>  <Reference Substance (en)>
(+)-Erinacin A

>  <Product number>
25974

>  <CAS number>
156101-08-5

>  <Molecular formula>
C25H36O6

>  <Molecular weight>
432.55

>  <Synonyms>
Erinacine A

>  <Class>
Isoprenoids

>  <Occurrence>
Hericium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/erinacin-a-25974

>  <SMILES>
CC(C)C1=C(C2=CC=C(C([H])=O)C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)CC4)[C@]4(C)CC1

$$$$
C37H66O7
  cdxl220010282517572D

 48 50  0  0  1  0  0  0  0  0999 V2000
   -8.5358   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5358   -3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8646   -3.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8646   -2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1067   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6466   -3.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -2.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3913   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    1.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    1.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    2.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    2.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    2.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070    3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1067    3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  1  6  1  1        0
  3  7  2  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 21 23  1  6        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 25 28  1  1        0
 25 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 29  1  0        0
 31 34  1  1        0
 31 35  1  0        0
 35 36  1  6        0
 22 37  1  6        0
 29 38  1  6        0
 35 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Bullatacin

>  <Product number>
25978

>  <CAS number>
123123-32-0

>  <Molecular formula>
C37H66O7

>  <Molecular weight>
622.92

>  <Synonyms>
Annonareticin; Rolliniastatin 2; Squamocin G

>  <Class>
Organic acids & Esters

>  <Occurrence>
Annona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/25978

>  <SMILES>
C[C@@H]1OC(C(C[C@H](O)CCCCCCCCCC[C@@H](O)[C@]2([H])O[C@@]([H])([C@]3([H])O[C@@]([H])([C@H](CCCCCCCCCC)O)CC3)CC2)=C1)=O

$$$$
C17H23NO3
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
    0.3206    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -2.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  6 19  1  0        0
 21 22  1  0        0
  5 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  2  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
  7 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  8  1  0        0
 15 16  1  0        0
  8 17  1  1        0
 10 18  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Mesembrine

>  <Product number>
26126

>  <CAS number>
24880-43-1

>  <Molecular formula>
C17H23NO3

>  <Molecular weight>
289.37

>  <Synonyms>
(-)-Mesembranone; (-)-Mesembrine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sceletium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26126

>  <SMILES>
CN1CC[C@]2([C@]1([H])CC(CC2)=O)C3=CC(OC)=C(OC)C=C3

$$$$
C17H21NO3
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
    0.3206    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -2.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  6 19  1  0        0
 21 22  1  0        0
  5 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  2  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  7 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  8  1  0        0
 15 16  1  0        0
  8 17  1  1        0
 10 18  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  21  22
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4   -0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Mesembrenone

>  <Product number>
26127

>  <CAS number>
468-54-2

>  <Molecular formula>
C17H21NO3

>  <Molecular weight>
287.35

>  <Synonyms>
(+)-Mesembrenine; (+)-Mesembrenone; Mesembrone

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sceletium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26127

>  <SMILES>
CN1CC[C@]2([C@]1([H])CC(C=C2)=O)C3=CC(OC)=C(OC)C=C3

$$$$
C29H50O2
  cdxl220010282517572D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.2290    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  0        0
  4 16  1  0        0
  1 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
 24 30  1  0        0
 26 31  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Tocopherol

>  <Product number>
26141

>  <CAS number>
10191-41-0

>  <Molecular formula>
C29H50O2

>  <Molecular weight>
430.71

>  <Synonyms>
DL-?-Tocopherol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Arachis sp.
Avena sp.
Bixa sp.
Brassica sp.
Carthamus sp.
Corylus sp.
Elaeis sp.
Glycine sp.
Helianthus sp.
Hordeum sp.
Juglans sp.
Olea sp.
Oryza sp.
Prunus sp.
Spinacia sp.
Triticum sp.
Zea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26141

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(CCC(C(C)=C(O)C(C)=C2C)=C2O1)C

$$$$
C28H48O2
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.2290    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  6        0
  4 16  1  6        0
 17  1  1  1        0
 17 18  1  6        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
 24 30  1  0        0
M  END
>  <Reference Substance (en)>
beta-Tocopherol

>  <Product number>
26142

>  <CAS number>
16698-35-4

>  <Molecular formula>
C28H48O2

>  <Molecular weight>
416.68

>  <Synonyms>
?-D-Tocopherol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Arachis sp.
Avena sp.
Bixa sp.
Brassica sp.
Carthamus sp.
Corylus sp.
Elaeis sp.
Glycine sp.
Helianthus sp.
Hordeum sp.
Juglans sp.
Olea sp.
Oryza sp.
Prunus sp.
Spinacia sp.
Triticum sp.
Zea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26142

>  <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(CCC(C(C)=C(O)C=C2C)=C2O1)C

$$$$
C28H48O2
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.2290    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  6        0
  4 16  1  6        0
 17  1  1  1        0
 17 18  1  6        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
 26 30  1  0        0
M  END
>  <Reference Substance (en)>
gamma-Tocopherol

>  <Product number>
26143

>  <CAS number>
54-28-4

>  <Molecular formula>
C28H48O2

>  <Molecular weight>
416.68

>  <Synonyms>
(+)-?-Tocopherol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Arachis sp.
Avena sp.
Bixa sp.
Brassica sp.
Carthamus sp.
Corylus sp.
Elaeis sp.
Glycine sp.
Helianthus sp.
Hordeum sp.
Juglans sp.
Olea sp.
Oryza sp.
Prunus sp.
Spinacia sp.
Triticum sp.
Zea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26143

>  <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(CCC(C=C(O)C(C)=C2C)=C2O1)C

$$$$
C27H46O2
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.2290    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  6        0
  4 16  1  6        0
 17  1  1  1        0
 17 18  1  6        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
delta-Tocopherol

>  <Product number>
26145

>  <CAS number>
119-13-1

>  <Molecular formula>
C27H46O2

>  <Molecular weight>
402.65

>  <Synonyms>
8-Methyltocol; ?-Vitamin E

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Arachis sp.
Avena sp.
Bixa sp.
Brassica sp.
Carthamus sp.
Corylus sp.
Elaeis sp.
Glycine sp.
Helianthus sp.
Hordeum sp.
Juglans sp.
Olea sp.
Oryza sp.
Prunus sp.
Spinacia sp.
Triticum sp.
Zea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26145

>  <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@]1(CCC(C=C(O)C=C2C)=C2O1)C

$$$$
C29H44O2
  cdxl220010282517572D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -2.2290    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  0        0
  4 16  1  0        0
 17  1  1  1        0
 17 18  1  6        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
 24 30  1  0        0
 26 31  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Tocotrienol

>  <Product number>
26147

>  <CAS number>
58864-81-6

>  <Molecular formula>
C29H44O2

>  <Molecular weight>
424.66

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Avena sp.
Bixa sp.
Elaeis sp.
Hordeum sp.
Oryza sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26147

>  <SMILES>
C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@]1(CCC(C(C)=C(O)C(C)=C2C)=C2O1)C

$$$$
C28H42O2
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.2290    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  0        0
  4 16  1  0        0
 17  1  1  1        0
 17 18  1  6        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
 24 30  1  0        0
M  END
>  <Reference Substance (en)>
beta-Tocotrienol

>  <Product number>
26149

>  <CAS number>
490-23-3

>  <Molecular formula>
C28H42O2

>  <Molecular weight>
410.63

>  <Synonyms>
5,8-Dimethyltocotrienol; ?-Tocopherol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Avena sp.
Bixa sp.
Elaeis sp.
Hordeum sp.
Oryza sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26149

>  <SMILES>
C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@]1(CCC(C(C)=C(O)C=C2C)=C2O1)C

$$$$
C28H42O2
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.2290    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  0        0
  4 16  1  0        0
 17  1  1  1        0
 17 18  1  6        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
 26 30  1  0        0
M  END
>  <Reference Substance (en)>
gamma-Tocotrienol

>  <Product number>
26150

>  <CAS number>
14101-61-2

>  <Molecular formula>
C28H42O2

>  <Molecular weight>
410.63

>  <Synonyms>
7,8-Dimethyltocotrienol; Plastochromanol 3

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Avena sp.
Bixa sp.
Elaeis sp.
Hordeum sp.
Oryza sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26150

>  <SMILES>
C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@]1(CCC(C=C(O)C(C)=C2C)=C2O1)C

$$$$
C27H40O2
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.2290    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446   -0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 12 14  1  0        0
  8 15  1  0        0
  4 16  1  0        0
 17  1  1  1        0
 17 18  1  6        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 17  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
delta-Tocotrienol

>  <Product number>
26151

>  <CAS number>
25612-59-3

>  <Molecular formula>
C27H40O2

>  <Molecular weight>
396.61

>  <Synonyms>
8-Methyltocotrienol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Avena sp.
Bixa sp.
Elaeis sp.
Hordeum sp.
Oryza sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26151

>  <SMILES>
C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@]1(CCC(C=C(O)C=C2C)=C2O1)C

$$$$
C30H48O3
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
   -3.2589   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -2.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    0.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -3.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
 14 17  1  6        0
 13 18  1  1        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 13  1  0        0
 21 22  1  6        0
  3 23  1  0        0
  3 24  1  0        0
  6 25  1  6        0
 21 26  1  0        0
 26 27  1  1        0
 26 28  1  0        0
 28 29  2  0        0
 28 30  1  0        0
 27 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 33 35  1  0        0
M  END
>  <Reference Substance (en)>
Trametenolic acid

>  <Product number>
26158

>  <CAS number>
24160-36-9

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.70

>  <Synonyms>
(+)-Trametenolic acid B; Trametenolic acid B

>  <Class>
Isoprenoids

>  <Occurrence>
Inonotus sp.
Trametes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26158

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CCC3=C2CC[C@@]4(C)[C@]3(CC[C@@]4([C@H](C(O)=O)CC/C=C(C)/C)[H])C)([H])C1(C)C

$$$$
C13H10O5
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.8281    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0        0
 15  2  2  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  3  1  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
  3 12  1  0        0
  4 13  1  0        0
 11 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 11  2  0        0
M  END
>  <Reference Substance (en)>
Hispidin

>  <Product number>
26170

>  <CAS number>
555-55-5

>  <Molecular formula>
C13H10O5

>  <Molecular weight>
246.22

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Inonotus sp.
Phellinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26170

>  <SMILES>
OC1=CC(OC(/C=C/C2=CC(O)=C(O)C=C2)=C1)=O

$$$$
C10H10O3
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  1 12  1  0        0
  2 13  1  0        0
M  END
>  <Reference Substance (en)>
3,4-Dihydroxybenzalacetone

>  <Product number>
26172

>  <CAS number>
123694-03-1

>  <Molecular formula>
C10H10O3

>  <Molecular weight>
178.18

>  <Synonyms>
Osmundacetone

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Fomitiporia sp.
Fuscoporia sp.
Inonotus sp.
Osmunda sp.
Phellinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26172

>  <SMILES>
CC(/C=C/C1=CC(O)=C(O)C=C1)=O

$$$$
C28H46O
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -3.2589   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -3.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -2.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    0.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -2.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -0.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
 14 17  1  6        0
 13 18  1  1        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 13  1  0        0
 21 22  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 27 29  1  0        0
 23 30  1  1        0
 26 31  1  6        0
 10 32  1  1        0
  9 33  1  6        0
M  END
>  <Reference Substance (en)>
Brassicasterol

>  <Product number>
26358

>  <CAS number>
474-67-9

>  <Molecular formula>
C28H46O

>  <Molecular weight>
398.67

>  <Class>
Isoprenoids

>  <Occurrence>
Brassica sp.
Glycin sp.
Gymnodinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/26358

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@@]4([C@H](C)/C=C/[C@H](C)C(C)C)[H])[H]

$$$$
C27H46ClNO2
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
    1.9836    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    0.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -1.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -1.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -2.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    1.7923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1        0
  1  6  1  6        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 25  1  0        0
  1 24  1  0        0
 24 22  1  0        0
  1 25  1  0        0
  8 26  1  1        0
 11 27  1  1        0
 15 28  1  6        0
 16 29  1  1        0
 20 30  1  6        0
 19 31  1  1        0
 22 32  1  6        0
 23 33  1  6        0
 24 34  1  6        0
  4 35  1  6        0
 12 36  1  6        0
M  END
>  <Reference Substance (en)>
Tomatidine hydrochloride

>  <Product number>
80003

>  <CAS number>
6192-62-7

>  <Molecular formula>
C27H45NO2 × HCl

>  <Molecular weight>
452.12

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80003

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65NC[C@@H](C)CC6)([H])C1.Cl

$$$$
C27H43NO2
  cdxl220010282517572D

 35 40  0  0  1  0  0  0  0  0999 V2000
    1.9836    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    0.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -1.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6        0
  1  6  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 25  1  0        0
  1 24  1  0        0
 24 22  1  0        0
  1 25  1  0        0
  8 26  1  1        0
 11 27  1  1        0
 15 28  1  6        0
 16 29  1  1        0
 20 30  1  6        0
 19 31  1  1        0
 22 32  1  6        0
 23 33  1  6        0
 24 34  1  6        0
  4 35  1  1        0
M  END
>  <Reference Substance (en)>
Solasodine

>  <Product number>
80004

>  <CAS number>
126-17-0

>  <Molecular formula>
C27H43NO2

>  <Molecular weight>
413.65

>  <Synonyms>
Purapuridine; Solancarpidine; Solasod 5-ene 3beta-ol

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80004

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@@]65NC[C@H](C)CC6

$$$$
C15H26O
  cdxl220010282517572D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -2.4985    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  1        0
  7 10  1  6        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 13 15  1  0        0
  2 16  1  0        0
  5 17  1  1        0
M  END
>  <Reference Substance (en)>
(-)-alpha-Bisabolol

>  <Product number>
80005

>  <CAS number>
23089-26-1

>  <Molecular formula>
C15H26O

>  <Molecular weight>
222.37

>  <Synonyms>
Levomenol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Angelica sp.
Artemisia sp.
Chamaemelum sp.
Chamomilla sp.
Citrus sp.
Juniperus sp.
Santalum sp.
Senecio sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80005

>  <SMILES>
O[C@](CCC=C(C)C)(C)[C@]1([H])CC=C(C)CC1

$$$$
C11H12O5
  cdxl220010282517572D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.4281    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
 14 15  2  0        0
 14 16  1  0        0
  3 10  1  0        0
  1 12  1  0        0
  8 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  2  9  1  0        0
M  END
>  <Reference Substance (en)>
trans-Sinapic acid

>  <Product number>
80007

>  <CAS number>
7362-37-0

>  <Molecular formula>
C11H12O5

>  <Molecular weight>
224.21

>  <Synonyms>
trans-4-Hydroxy 3,5-dimethoxycinnamic acid; trans-Sinapinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Anagallis sp.
Aristolochia sp.
Asarum sp.
Brassica sp.
Capsella sp.
Carum sp.
Centaurium sp.
Cinnamomum sp.
Citrus sp.
Cochlearia sp.
Erysimum sp.
Fraxinus sp.
Glechoma sp.
Globularia sp.
Helichrysum 
sp.
Iris sp.
Lavandula sp.
Laurus sp.
Linum sp.
Lycopus sp.
Manihot sp.
Melilotus sp.
Melissa sp.
Nasturtium sp.
Ononis sp.
Origanum sp.
Piper sp.
Polygala sp.
Potentilla sp.
Rhododendron sp.
Rosmarin
us sp.
Salvia sp.
Satureja sp.
Scrophularia sp.
Sesamum sp.
Sinapis sp.
Terminalia sp.
Thymus sp.
Vincetoxicum sp.
Viola sp.
Viscum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80007

>  <SMILES>
OC(C(OC)=CC(/C=C/C(O)=O)=C1)=C1OC

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.8552    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 14 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Biochanin A

>  <Product number>
80012

>  <CAS number>
491-80-5

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
5,7-Dihydroxy 4'-methoxyisoflavone; Genistein 4'-methyl ether; 4'-Methylgenistein; Olmelin

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Ononis sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80012

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC=C1C3=CC=C(C=C3)OC

$$$$
C32H44O8
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -4.3944   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    2.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    2.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 12 15  2  0        0
  2 16  2  0        0
 14 17  1  6        0
  1 18  1  0        0
 10 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 13 23  1  1        0
  3 24  1  0        0
  3 25  1  0        0
 21 26  1  6        0
 22 27  1  0        0
 27 28  1  1        0
 27 29  1  0        0
 27 30  1  0        0
 29 31  1  0        0
 29 32  2  0        0
 31 33  2  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 22 38  1  6        0
 35 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
  5 42  1  6        0
  9 43  1  1        0
M  END
>  <Reference Substance (en)>
Cucurbitacin E

>  <Product number>
80013

>  <CAS number>
18444-66-1

>  <Molecular formula>
C32H44O8

>  <Molecular weight>
556.70

>  <Synonyms>
alpha-Elaterin

>  <Class>
Isoprenoids

>  <Occurrence>
Bryonia sp.
Citrullus sp.
Cucumis sp.
Cucurbita sp.
Gratiola sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80013

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C=C(O)C(C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]4([H])C(C(/C=C/C(C)(C)OC(C)=O)=O)(C)O)[C@]4(C)C1)=O

$$$$
C10H20O
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0696   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  7  8  1  0        0
  7  9  1  0        0
  6 10  1  6        0
  2 11  1  1        0
M  END
>  <Reference Substance (en)>
(+)-Isomenthol

>  <Product number>
80016

>  <CAS number>
23283-97-8

>  <Molecular formula>
C10H20O

>  <Molecular weight>
156.27

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80016

>  <SMILES>
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O

$$$$
C9H6O2
  cdxl220010282517572D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.7859    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
M  END
>  <Reference Substance (en)>
Coumarin

>  <Product number>
80017

>  <CAS number>
91-64-5

>  <Molecular formula>
C9H6O2

>  <Molecular weight>
146.15

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Cinnamomum sp.
Datura sp.
Dipteryx sp.
Galium sp.
Hierochloe sp.
Hydrophyllum sp.
Juniperus sp.
Lavandula sp.
Melilotus sp.
Orchis sp.
Potentilla sp.
Pterocarpus sp.
Rosa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80017

>  <SMILES>
O=C1C=CC2=CC=CC=C2O1

$$$$
C6H8O2
  cdxl220010282517572D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.7136    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0        0
  6  8  1  0        0
  1  6  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
M  END
>  <Reference Substance (en)>
Sorbic acid

>  <Product number>
80020

>  <CAS number>
110-44-1

>  <Molecular formula>
C6H8O2

>  <Molecular weight>
112.13

>  <Synonyms>
2E,4E-Hexadienoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Sorbus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80020

>  <SMILES>
C/C=C/C=C/C(O)=O

$$$$
C7H6O2
  cdxl220010282517572D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7083    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0        0
  7  9  1  0        0
  6  7  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
M  END
>  <Reference Substance (en)>
Benzoic acid

>  <Product number>
80021

>  <CAS number>
65-85-0

>  <Molecular formula>
C7H6O2

>  <Molecular weight>
122.12

>  <Synonyms>
Benzenecarboxylic acid; Carboxybenzene; Dracylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80021

>  <SMILES>
O=C(C1=CC=CC=C1)O

$$$$
C15H11ClO6
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.5029    0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.6240    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    1.5146    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 13 21  1  0        0
M  CHG  2  10   1  22  -1
M  END
>  <Reference Substance (en)>
Cyanidin chloride

>  <Product number>
80022

>  <CAS number>
528-58-5

>  <Molecular formula>
C15H11O6Cl

>  <Molecular weight>
322.70

>  <Synonyms>
Cyanidol chloride; 3,3',4',5,7-Pentahydroxyflavylium chloride

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80022

>  <SMILES>
OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C3=CC(O)=C(O)C=C3.[Cl-]

$$$$
C5H12Cl2N2O2
  cdxl220010282517572D

 13 11  0  0  0  0  0  0  0  0999 V2000
   -0.9786   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.9702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -0.7131    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9786    1.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    1.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -1.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.0468    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4081    1.3382    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  2  9  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  4  7  1  0        0
  4  8  1  0        0
M  CHG  4   4   1   6   1  12  -1  13  -1
M  END
>  <Reference Substance (en)>
Cucurbitin chloride

>  <Product number>
80034

>  <CAS number>
80546-88-9

>  <Molecular formula>
C5H10N2O2

>  <Molecular weight>
130.15

>  <Synonyms>
3-Amino 3-pyrrolidinecarboxylic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cucurbita sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80034

>  <SMILES>
[NH3+]C1(CC[NH2+]C1)C(O)=O.[Cl-].[Cl-]

$$$$
C9H9NaO5
  cdxl220010282517572D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.9677    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915   -0.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    0.4228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.4002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
 12 13  2  0        0
 12 14  1  0        0
  8 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  2 10  1  0        0
  3 11  1  0        0
M  CHG  2  14  -1  15   1
M  END
>  <Reference Substance (en)>
3-(3',4'-Dihydroxyphenyl)lactic acid sodium salt

>  <Product number>
80042

>  <CAS number>
67920-52-9

>  <Molecular formula>
C9H9O5Na

>  <Molecular weight>
220.16

>  <Synonyms>
Dan Shen Su Sodium; Sodium Danshensu

>  <Class>
Organic acids & Esters

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80042

>  <SMILES>
OC(CC1=CC=C(O)C(O)=C1)C([O-])=O.[Na+]

$$$$
C17H22BrNO4
  cdxl220010282517572D

 23 25  0  0  1  0  0  0  0  0999 V2000
    1.1037    0.8673    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -0.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -1.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -0.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  6        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 10 14  2  0        0
  7 15  1  1        0
  3 15  1  1        0
 15 16  1  0        0
  5 17  1  1        0
  2 17  1  1        0
 11 18  1  6        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
M  END
>  <Reference Substance (en)>
Scopolamine hydrobromide

>  <Product number>
80046

>  <CAS number>
114-49-8

>  <Molecular formula>
C17H21NO4 × HBr

>  <Molecular weight>
384.27

>  <Synonyms>
Hydroscine hydrobromide; Hyoscine hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Duboisia sp.
Hyoscyamus sp.
Mandragora sp.
Scopolia carniolica

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80046

>  <SMILES>
OC[C@H](C1=CC=CC=C1)C(O[C@H]2C[C@H]3[C@H]4[C@H](O4)[C@H](N3C)C2)=O.Br

$$$$
C15H12O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.1472    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  1 18  1  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Pinocembrin

>  <Product number>
80061

>  <CAS number>
68745-38-0

>  <Molecular formula>
C15H12O4

>  <Molecular weight>
256.26

>  <Synonyms>
Dihydrochrysin; 5,7-Dihydroxyflavanone; Galangin flavanone

>  <Class>
Flavonoids

>  <Occurrence>
Eriodictyon sp.
Glycyrrhiza sp.
Lippia sp.
Pinus sp.
Populus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80061

>  <SMILES>
OC1=C(C(CC(C2=CC=CC=C2)O3)=O)C3=CC(O)=C1

$$$$
C10H16
  cdxl220010282517572D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.7739    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  7  5  1  0        0
  3  8  1  0        0
  3  9  1  0        0
  4 10  2  0        0
M  END
>  <Reference Substance (en)>
D,L-Camphene

>  <Product number>
80063

>  <CAS number>
79-92-5

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Acorus sp.
Agathis sp.
Amomum sp.
Angelica sp.
Artemisia sp.
Asarum sp.
Atractylodes sp.
Boswellia sp.
Canarium sp.
Chamaemelum sp.
Chrysanthemum sp.
Cinnamomum sp.
Coriandrum sp.
Cuminum sp
.
Curcuma sp.
Dendranthema sp.
Dictamnus sp.
Eucalyptus sp.
Ferula sp.
Foeniculum sp.
Grindelia sp.
Juniperus sp.
Larix sp.
Laurus sp.
Lavandula sp.
Lippia sp.
Lycopus sp.
Magnolia sp.
Marrubium sp.
M
entha sp.
Myrtus sp.
Oenanthe sp.
Origanum sp.
Picea sp.
Pinus sp.
Piper sp.
Pistacia sp.
Ptychopetalum sp.
Rhus sp.
Rosmarinus sp.
Salvia sp.
Satureja sp.
Schinus sp.
Syzygium sp.
Tanacetum sp.
Thuja
 sp.
Thymus sp.
Valeriana sp.
Zanthoxylum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80063

>  <SMILES>
CC1(C)C(C2)CCC2C1=C

$$$$
C30H48O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8577   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 17 35  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
  3 24  1  0        0
  2 25  1  1        0
  5 26  1  1        0
  9 27  1  1        0
 18 28  1  1        0
 22 29  1  1        0
  1 30  1  6        0
  4 31  1  6        0
 10 32  1  6        0
 11 33  1  6        0
 21 34  1  6        0
M  END
>  <Reference Substance (en)>
Corosolic acid

>  <Product number>
80065

>  <CAS number>
4547-24-4

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

>  <Synonyms>
Colosic acid; 2alpha-Hydroxyursolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Corchorus sp.
Eriobotrya sp.
Isodon sp.
Lagerstroemia sp.
Psidium sp.
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80065

>  <SMILES>
CC1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@@]5([C@@]4([H])[C@@H](C)[C@H](C)CC5)C(O)=O

$$$$
C44H70O23
  cdxl220010282517572D

 72 79  0  0  1  0  0  0  0  0999 V2000
   -4.0314   -4.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -3.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604   -4.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890   -4.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -2.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567   -4.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -1.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -3.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -3.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -1.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -1.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    0.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    3.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    3.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819   -2.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964   -1.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    4.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699    3.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699    2.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    1.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  2  1  0        0
  4  8  1  1        0
  6  9  1  1        0
  5 10  1  6        0
  7 11  1  6        0
  8 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 24 27  1  0        0
 21 28  1  1        0
 28 27  1  0        0
 27 29  2  0        0
 15 30  1  0        0
 15 31  1  1        0
 16 32  1  1        0
 22 33  1  1        0
 17 34  1  6        0
 24 35  1  6        0
 30 36  2  0        0
  1 30  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 35 37  1  0        0
 42 43  1  6        0
 41 44  1  1        0
 40 45  1  6        0
 39 46  1  1        0
 44 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 37 53  1  6        0
 47 54  1  6        0
 52 55  1  6        0
 49 56  1  1        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 57  1  0        0
 43 58  1  0        0
 46 63  1  0        0
 56 64  1  0        0
 50 65  1  6        0
 51 66  1  1        0
 62 67  1  6        0
 61 68  1  1        0
 60 69  1  6        0
 59 70  1  1        0
 67 71  1  0        0
 58 72  1  1        0
M  END
>  <Reference Substance (en)>
Rebaudioside A

>  <Product number>
80067

>  <CAS number>
58543-16-1 

>  <Molecular formula>
C44H70O23

>  <Molecular weight>
967.03

>  <Synonyms>
Glycoside A3; Glycoside X; Stevioside a3

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80067

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]2(C)CCC[C@]3(C)[C@]2([H])CC[C@]4(C5)[C@@]3([H])CC[C@](C5=C)(O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]
8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C4)=O

$$$$
C45H73NO15
  cdxl220010282517572D

 70 78  0  0  1  0  0  0  0  0999 V2000
   -1.0324   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -2.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -0.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    1.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -2.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    0.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -0.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204   -2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -3.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    2.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    3.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7306    0.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 17  1  0        0
 16 13  1  0        0
 16 17  1  0        0
 17 20  1  0        0
 19 18  1  0        0
 18 16  1  0        0
 19 20  1  0        0
 19 24  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
  2 25  1  1        0
  5 26  1  1        0
  9 27  1  6        0
 10 28  1  1        0
 14 29  1  6        0
 13 30  1  1        0
 16 31  1  6        0
 17 32  1  6        0
 18 33  1  6        0
 19 34  1  6        0
 22 35  1  6        0
 25 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 37 42  1  1        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 38 49  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 39 56  1  6        0
 40 57  1  6        0
 57 58  1  0        0
 36 59  1  1        0
 43 60  1  1        0
 44 61  1  1        0
 45 62  1  1        0
 46 63  1  6        0
 47 64  1  1        0
 51 65  1  1        0
 52 66  1  6        0
 53 67  1  1        0
 54 68  1  6        0
 68 69  1  0        0
 50 70  1  1        0
M  END
>  <Reference Substance (en)>
alpha-Solanine

>  <Product number>
80074

>  <CAS number>
20562-02-1

>  <Molecular formula>
C45H73NO15

>  <Molecular weight>
868.08

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80074

>  <SMILES>
C[C@]12CC[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O3)CC1=CC[C@]6([H])[C@]2([H])CC[C@@]7(C)[C@
@]6([H])C[C@@]8([H])[C@]7([H])[C@H](C)[C@]9([H])N8C[C@@H](C)CC9

$$$$
C45H73NO14
  cdxl220010282517572D

 69 77  0  0  1  0  0  0  0  0999 V2000
   -1.3848   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -0.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    1.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -0.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -1.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -2.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -2.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    0.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    1.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849   -0.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -0.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    2.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    2.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 22 25  1  6        0
 19 26  1  6        0
 20 27  1  6        0
 16 28  1  6        0
 17 29  1  6        0
 11 30  1  6        0
  2 31  1  1        0
  5 32  1  1        0
  9 33  1  1        0
 12 34  1  1        0
 10 35  1  6        0
 31 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 37 42  1  1        0
 39 43  1  1        0
 38 44  1  6        0
 40 45  1  6        0
 45 46  1  0        0
 43 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 53  1  0        0
 53 42  1  0        0
 53 59  1  1        0
 54 60  1  1        0
 57 61  1  1        0
 50 62  1  1        0
 51 63  1  6        0
 52 64  1  6        0
 47 65  1  6        0
 49 66  1  6        0
 56 67  1  6        0
 55 68  1  1        0
 36 69  1  1        0
M  END
>  <Reference Substance (en)>
alpha-Chaconine

>  <Product number>
80075

>  <CAS number>
20562-03-2

>  <Molecular formula>
C45H73NO14

>  <Molecular weight>
852.08

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80075

>  <SMILES>
C[C@@H]1CN2[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@@]7([H])[C@H](O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@@H](O)[C@H](O[C@]9([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@H](CO)O7)CC[
C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@H](C)[C@@]2([H])CC1

$$$$
C32H50O13
  cdxl220010282517572D

 48 53  0  0  1  0  0  0  0  0999 V2000
   -0.5376   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -2.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -3.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -2.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -5.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -4.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -4.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -3.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    3.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    3.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    2.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    5.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  1        0
  4 12  1  1        0
  3 13  1  1        0
  5 14  1  6        0
  3 15  1  6        0
 15 16  1  0        0
 15 17  2  0        0
 19 16  1  1        0
 18 20  1  0        0
 19 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 19  1  0        0
 22 26  1  1        0
 24 27  1  1        0
 23 28  1  6        0
 25 29  1  6        0
 26 30  1  0        0
 20 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 20  1  0        0
 34 36  1  1        0
 32 37  1  1        0
 35 38  1  6        0
 33 39  1  6        0
 37 40  1  0        0
  9 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 10  1  0        0
 42 18  1  6        0
 20 45  1  6        0
 42 46  1  0        0
  9 47  1  1        0
 47 46  1  0        0
 46 48  2  0        0
M  END
>  <Reference Substance (en)>
Rubusoside

>  <Product number>
80078

>  <CAS number>
64849-39-4

>  <Molecular formula>
C32H50O13

>  <Molecular weight>
642.74

>  <Class>
Isoprenoids

>  <Occurrence>
Rubus sp.
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80078

>  <SMILES>
[H][C@@]12[C@@](C[C@](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(C4=C)CC2)(C4)CC[C@]5([H])[C@](C)(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=O)CCC[C@]51C

$$$$
C30H46O3
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
    0.7547    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    0.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -2.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  2  0        0
 33 35  1  0        0
  2 33  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  1  7  1  1        0
  6  8  1  0        0
  6  9  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 12  1  0        0
 12 15  1  0        0
 14 13  1  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  2  0        0
 18 21  1  0        0
 19 27  1  0        0
 26 20  1  0        0
 20 21  1  0        0
 15 22  1  6        0
 14 23  1  1        0
 27 24  1  1        0
 11 25  2  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29  1  1  0        0
  1 26  1  0        0
 12 30  1  0        0
 12 31  1  0        0
 26 32  1  6        0
M  END
>  <Reference Substance (en)>
beta-Elemonic acid

>  <Product number>
80079

>  <CAS number>
28282-25-9

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.70

>  <Synonyms>
Elemadienonic acid; 3-Oxotirucallic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80079

>  <SMILES>
[H][C@@]1([C@]2(C)CCC3=C([C@]2(CC1)C)CC[C@@]4([H])C(C)(C)C(CC[C@@]43C)=O)[C@H](CCC=C(C)C)C(O)=O

$$$$
C17H15ClO7
  cdxl220010282517572D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.8576   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.0118    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7148    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    0.9384    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 15 21  1  0        0
 13 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 14 17  1  0        0
  1 18  1  0        0
  3 19  1  0        0
  8 20  1  0        0
M  CHG  2  10   1  25  -1
M  END
>  <Reference Substance (en)>
Malvidin chloride

>  <Product number>
80083

>  <CAS number>
643-84-5

>  <Molecular formula>
C17H15O7Cl

>  <Molecular weight>
366.76

>  <Synonyms>
Oenidin chloride; Primulidin chloride; Syringidin chloride; 3,4,5,7-Tetrahydroxy 3,5-dimethoxyflavylium chloride

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80083

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1OC)OC.[Cl-]

$$$$
C15H11ClO5
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5018    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6300    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0704    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    1.5566    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 14 17  1  0        0
  1 18  1  0        0
  3 19  1  0        0
  8 20  1  0        0
M  CHG  2  10   1  21  -1
M  END
>  <Reference Substance (en)>
Pelargonidin chloride

>  <Product number>
80084

>  <CAS number>
134-04-3

>  <Molecular formula>
C15H11O5Cl

>  <Molecular weight>
306.70

>  <Synonyms>
Pelargonidol chloride; 3,4',5,7-Tetrahydroxyflavylium chloride

>  <Class>
Flavonoids

>  <Occurrence>
Fragaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80084

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1.[Cl-]

$$$$
C16H13ClO6
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4994   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.0118    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0705    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    0.9384    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 15 21  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 12 13  2  0        0
 13  1  1  0        0
  1 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 12  1  0        0
 10 12  1  0        0
 14 17  1  0        0
  2 18  1  0        0
  4 19  1  0        0
  9 20  1  0        0
M  CHG  2  11   1  23  -1
M  END
>  <Reference Substance (en)>
Peonidin chloride

>  <Product number>
80085

>  <CAS number>
134-01-0

>  <Molecular formula>
C16H13O6Cl

>  <Molecular weight>
336.73

>  <Synonyms>
Paeonidin chloride; Peonidol chloride; 3,4',5,7-Tetrahydroxy 3'-methoxyflavylium chloride

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80085

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1OC.[Cl-]

$$$$
C10H16O
  cdxl220010282517572D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.5797    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  1  8  2  0        0
  3  9  1  0        0
  9  6  1  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
DL-Camphor

>  <Product number>
80087

>  <CAS number>
76-22-2

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

>  <Occurrence>
Agathis sp.
Amomum sp.
Cinnamomum sp.
Curcuma sp.
Foeniculum sp.
Juniperus sp.
Lavandula sp.
Lippia sp.
Magnolia sp.
Nepeta sp.
Picea sp.
Rosmarinus sp.
Salvia sp.
Syzygium sp.
Tanacetum sp.
Tetraclin
is sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80087

>  <SMILES>
CC12C(CC(C2(C)C)CC1)=O

$$$$
C10H16
  cdxl220010282517572D

 10 11  0  0  1  0  0  0  0  0999 V2000
    0.2951   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0        0
  5  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  6  5  1  0        0
  6  7  1  6        0
  5  7  1  6        0
  7  8  1  0        0
  7  9  1  0        0
  2 10  1  0        0
M  END
>  <Reference Substance (en)>
(+)-delta-3-Carene

>  <Product number>
80088

>  <CAS number>
498-15-7

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Ferula sp.
Juniperus sp.
Picea sp.
Pinus sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80088

>  <SMILES>
CC1(C)[C@@H]2CC=C(C)C[C@@H]21

$$$$
C15H14O7
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -2.5061   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  1        0
 14 17  1  0        0
 15 18  1  0        0
  8 19  1  6        0
  3 20  1  0        0
  1 21  1  0        0
 13 22  1  0        0
M  END
>  <Reference Substance (en)>
Gallocatechin

>  <Product number>
80096

>  <CAS number>
1617-55-6

>  <Molecular formula>
C15H14O7

>  <Molecular weight>
306.27

>  <Synonyms>
GC

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Agrimonia sp.
Camellia sp.
Castanea sp.
Casuarina sp.
Ceratonia sp.
Croton sp.
Ephedra sp.
Fragaria sp.
Geranium sp.
Hamamelis sp.
Juniperus sp.
Malus sp.
Phyllanthus sp.
Potentilla sp.
Que
rcus sp.
Rheum sp.
Rhus sp.
Rosa sp.

>  <Notes>
Substance is offered as racemic mixture with unknown proportions.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80096

>  <SMILES>
OC1=C(O)C=C([C@H]2[C@H](O)CC3=C(O)C=C(O)C=C3O2)C=C1O

$$$$
C9H6O3
  cdxl220010282517572D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.4291   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  2  0        0
  2 12  1  0        0
M  END
>  <Reference Substance (en)>
Umbelliferone

>  <Product number>
80098

>  <CAS number>
93-35-6

>  <Molecular formula>
C9H6O3

>  <Molecular weight>
162.15

>  <Synonyms>
Hydrangin; 7-Hydroxycoumarin; Skimmetin

>  <Class>
Phenylpropanes

>  <Occurrence>
Anethum sp.
Angelica sp.
Bidens sp.
Calendula sp.
Chamomilla sp.
Chrysanthemum sp.
Cichorium sp.
Citrus sp.
Copaifera sp.
Daphne sp.
Datura sp.
Dictamnus sp.
Euphorbia sp.
Ferula sp.
Ficus sp.
Foenicu
lum sp.
Glycyrrhiza sp.
Gnidia sp.
Heracleum sp.
Juniperus sp.
Lavandula sp.
Levisticum sp.
Marsdenia sp.
Melilotus sp.
Passiflora sp.
Pastinaca sp.
Pimpinella sp.
Polygonum sp.
Potentilla sp.
Solanum
 sp.
Stellera sp.
Thuja sp.
Wikstroemia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80098

>  <SMILES>
O=C1OC2=CC(O)=CC=C2C=C1

$$$$
C10H14O
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0686    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  1  8  2  0        0
  5  9  1  6        0
  9 10  1  0        0
  9 11  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Carvone

>  <Product number>
80099

>  <CAS number>
6485-40-1

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

>  <Synonyms>
(-)-p-Mentha 6,8-diene 2-one

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80099

>  <SMILES>
CC1=CC[C@@H](C(C)=C)CC1=O

$$$$
C9H10O4
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7802    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
M  END
>  <Reference Substance (en)>
2-Hydroxyethyl salicylate

>  <Product number>
80106

>  <CAS number>
87-28-5

>  <Molecular formula>
C9H10O4

>  <Molecular weight>
182.18

>  <Synonyms>
Ethylene glycol salicylate; Glycol salicylate; Salicylic acid 2-hydroxyethyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80106

>  <SMILES>
OC1=C(C(OCCO)=O)C=CC=C1

$$$$
C7H6O3
  cdxl220010282517572D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.9906    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
M  END
>  <Reference Substance (en)>
Sesamol

>  <Product number>
80111

>  <CAS number>
533-31-3

>  <Molecular formula>
C7H6O3

>  <Molecular weight>
138.12

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Sesamum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80111

>  <SMILES>
OC1=CC=C(OCO2)C2=C1

$$$$
C4H4O4
  cdxl220010282517572D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.3573    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0        0
  3  5  1  0        0
  6  7  2  0        0
  6  8  1  0        0
  2  3  1  0        0
  1  6  1  0        0
  1  2  2  0        0
M  END
>  <Reference Substance (en)>
Fumaric acid

>  <Product number>
80141

>  <CAS number>
110-17-8

>  <Molecular formula>
C4H4O4

>  <Molecular weight>
116.07

>  <Synonyms>
Allomaleic acid; trans-2-Butenedioic acid; Lichenic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Acer sp.
Adlumia sp.
Angelica sp.
Capsella sp.
Chelidonium sp.
Euphorbia sp.
Ficus sp.
Foeniculum sp.
Fumaria sp.
Glycine sp.
Helianthus sp.
Iris sp.
Morus sp.
Lithospermum sp.
Myrrhis sp.
Papaver sp.

Pimpinella sp.
Secale sp.
Silybum sp.
Urtica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80141

>  <SMILES>
O=C(/C=C/C(O)=O)O

$$$$
C4H4O4
  cdxl220010282517572D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0        0
  3  5  1  0        0
  6  7  2  0        0
  6  8  1  0        0
  1  3  1  0        0
  2  6  1  0        0
  1  2  2  0        0
M  END
>  <Reference Substance (en)>
Maleic acid

>  <Product number>
80142

>  <CAS number>
110-16-7

>  <Molecular formula>
C4H4O4

>  <Molecular weight>
116.07

>  <Synonyms>
cis-2-Butenedioic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80142

>  <SMILES>
O=C(/C=C\C(O)=O)O

$$$$
C11H10O5
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4292    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    1.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    1.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
 15 16  1  0        0
  1 13  1  0        0
  4 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  2  0        0
  2 12  1  0        0
M  END
>  <Reference Substance (en)>
Umckalin

>  <Product number>
80144

>  <CAS number>
43053-62-9

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.20

>  <Synonyms>
7-Hydroxy 5,6-dimethoxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Pelargonium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80144

>  <SMILES>
O=C1OC2=CC(O)=C(C(OC)=C2C=C1)OC

$$$$
C19H21NO4
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -0.7012   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -1.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -1.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  3 22  1  0        0
 11 24  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 13  1  0        0
  8 12  2  0        0
 17  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  8  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  4 18  1  0        0
 10 19  1  0        0
 13 20  1  6        0
 14 21  1  0        0
M  END
>  <Reference Substance (en)>
Boldine

>  <Product number>
80145

>  <CAS number>
476-70-0

>  <Molecular formula>
C19H21NO4

>  <Molecular weight>
327.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cassytha sp.
Hedycarya sp.
Laurus sp.
Lindera sp.
Litsea sp.
Nectandra sp.
Peumus sp.
Phoebe sp.
Sassafras sp.
Xylopia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80145

>  <SMILES>
OC(C=C(C[C@@]1([H])C2=C3C(OC)=C(O)C=C2CCN1C)C3=C4)=C4OC

$$$$
C20H26O4
  cdxl220010282517572D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -0.3162    0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915   -1.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  7  8  1  0        0
  7  1  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  8  1  0        0
  7 13  1  0        0
 13 14  1  0        0
  4 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 12 18  1  0        0
  6 19  1  0        0
  5 20  1  0        0
 12 21  1  0        0
  8 22  1  6        0
  7 23  1  1        0
 23 24  1  0        0
 10 24  1  1        0
 23 25  2  0        0
 10 26  1  0        0
M  END
>  <Reference Substance (en)>
Carnosol

>  <Product number>
80150

>  <CAS number>
5957-80-2

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.43

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80150

>  <SMILES>
CC(C)C1=C(O)C(O)=C([C@@]23[C@@](C(C)(C)CCC3)([H])C[C@]4([H])OC2=O)C4=C1

$$$$
C8H10O3
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.4266    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
M  END
>  <Reference Substance (en)>
Hydroxytyrosol

>  <Product number>
80152

>  <CAS number>
10597-60-1

>  <Molecular formula>
C8H10O3

>  <Molecular weight>
154.17

>  <Synonyms>
3,4-Dihydroxyphenethyl alcohol; Homoprotocatechuyl alcohol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80152

>  <SMILES>
OC1=C(O)C=CC(CCO)=C1

$$$$
C10H8O4
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  7 13  1  0        0
  9 14  2  0        0
M  END
>  <Reference Substance (en)>
5,7-Dihydroxy 4-methylcoumarin

>  <Product number>
80159

>  <CAS number>
2107-76-8

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Class>
Phenylpropanes

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80159

>  <SMILES>
OC1=CC(O)=C(C(C)=CC(O2)=O)C2=C1

$$$$
C8H10O2
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.7135    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  3 10  1  0        0
M  END
>  <Reference Substance (en)>
Tyrosol

>  <Product number>
80166

>  <CAS number>
501-94-0

>  <Molecular formula>
C8H10O2

>  <Molecular weight>
138.17

>  <Synonyms>
p-Hydroxyphenethyl alcohol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80166

>  <SMILES>
OCCC1=CC=C(O)C=C1

$$$$
C29H30O13
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
    0.6840    1.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -0.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    1.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    0.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    1.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -2.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 12  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 14 19  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  1  1  6        0
  2 20  1  0        0
  2 21  2  0        0
 20 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 20  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 26 27  1  0        0
 24 33  1  0        0
 22 34  1  0        0
 18 35  1  1        0
 17 36  1  6        0
 16 37  1  1        0
 14 38  1  6        0
 12 39  1  1        0
 39 40  2  0        0
  7 41  1  6        0
  5 42  2  0        0
 29 43  1  0        0
 37 44  1  0        0
M  END
>  <Reference Substance (en)>
Amarogentin

>  <Product number>
80178

>  <CAS number>
21018-84-8

>  <Molecular formula>
C29H30O13

>  <Molecular weight>
586.55

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80178

>  <SMILES>
O=C(C1=C(O)C=C(O)C=C1C2=CC(O)=CC=C2)O[C@H]3[C@](O[C@H](CO)[C@@H](O)[C@@H]3O)([H])O[C@@H]4OC=C5C(OCC[C@@]5([H])[C@H]4C=C)=O

$$$$
C21H34O2
  cdxl220010282517572D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -5.7680    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840    0.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  6  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
M  END
>  <Reference Substance (en)>
Urushiol (15:1)

>  <Product number>
80180

>  <CAS number>
35237-02-6

>  <Molecular formula>
C21H34O2

>  <Molecular weight>
318.50

>  <Synonyms>
3-(8Z-Pentadecenyl) 1,2-benzenediol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Rhus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80180

>  <SMILES>
OC1=CC=CC(CCCCCCC/C=C\CCCCCC)=C1O

$$$$
C21H32O2
  cdxl220010282517572D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -5.8243    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404    0.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  6  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
M  END
>  <Reference Substance (en)>
Urushiol (15:2)

>  <Product number>
80181

>  <CAS number>
83258-37-1

>  <Molecular formula>
C21H32O2

>  <Molecular weight>
316.49

>  <Synonyms>
3-(8Z,11Z-Pentadecadienyl) 1,2-benzenediol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Rhus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80181

>  <SMILES>
OC1=CC=CC(CCCCCCC/C=C\C/C=C\CCC)=C1O

$$$$
C21H30O2
  cdxl220010282517572D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -5.8243    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404    0.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  6  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
M  END
>  <Reference Substance (en)>
Urushiol (15:3)

>  <Product number>
80182

>  <CAS number>
83543-37-7

>  <Molecular formula>
C21H30O2

>  <Molecular weight>
314.47

>  <Synonyms>
3-(8Z,11Z,14Z-Pentadecatrienyl) 1,2-benzenediol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Rhus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80182

>  <SMILES>
OC1=CC=CC(CCCCCCC/C=C\C/C=C\CC=C)=C1O

$$$$
C8H18ClN
  cdxl220010282517572D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2540   -0.3206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -0.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
M  END
>  <Reference Substance (en)>
Coniine hydrochloride

>  <Product number>
80201

>  <CAS number>
15991-59-0

>  <Molecular formula>
C8H17N × HCl

>  <Molecular weight>
163.69

>  <Synonyms>
2-Propylpiperidine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Conium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80201

>  <SMILES>
CCCC1NCCCC1.Cl

$$$$
C23H28O7
  cdxl220010282517572D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.5642   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -0.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 29 30  1  0        0
  8 23  1  0        0
 11 25  1  0        0
 12 27  1  0        0
 13 29  1  0        0
 10  5  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  9  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 18  2  0        0
 19  8  2  0        0
  8  5  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
  3 16  1  0        0
  3 17  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
M  END
>  <Reference Substance (en)>
Schisandrol B

>  <Product number>
80206

>  <CAS number>
58546-54-6

>  <Molecular formula>
C23H28O7

>  <Molecular weight>
416.47

>  <Synonyms>
Besigomsin; Gomisin A; Schisantherinol B; Schizandrol B; Wuweizi alcohol B; Wuweizichun B

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80206

>  <SMILES>
CC1CC(C=C2C(OCO2)=C3OC)=C3C(C(OC)=C(C(OC)=C4)OC)=C4CC1(O)C

$$$$
C29H44O12
  cdxl220010282517572D

 44 49  0  0  1  0  0  0  0  0999 V2000
   -0.9230   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -2.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -3.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  6        0
 34 38  1  1        0
 35 39  1  6        0
 31 40  1  6        0
 26 41  1  0        0
  4 42  1  1        0
 36 43  1  6        0
 30 44  1  6        0
M  END
>  <Reference Substance (en)>
g-Strophanthin

>  <Product number>
80207

>  <CAS number>
630-60-4

>  <Molecular formula>
C29H44O12

>  <Molecular weight>
584.66

>  <Synonyms>
Acocantherin; Astrobain; Gratibain; Gratus strophanthin; Kombetin; Ouabain

>  <Class>
Isoprenoids

>  <Occurrence>
Acokanthera sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80207

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)C[C@@H](O)[C@]4([H])[C@@]5(CO)[C@H](O)C[C@H](O[C@]6([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@]5(O)CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C21H20O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.5020    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    2.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    3.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -1.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -2.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -3.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 14 20  1  0        0
 13 21  1  0        0
 15 22  1  0        0
  8 23  1  0        0
 24 23  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 25 30  1  1        0
 26 31  1  1        0
 28 32  1  1        0
 27 33  1  6        0
M  END
>  <Reference Substance (en)>
Myricitrin

>  <Product number>
80209

>  <CAS number>
17912-87-7

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
3,3',4',5,5',7-Hexahydroxyflavone 3-rhamnoside; Myricetin 3-rhamnoside; Myricitroside

>  <Class>
Flavonoids

>  <Occurrence>
Arctostaphylos sp.
Betula sp.
Castanea sp.
Corylus sp.
Epilobium sp.
Eugenia sp.
Euphorbia sp.
Hamamelis sp.
Juglans sp.
Liquidambar sp.
Myrtus sp.
Ononis sp.
Rhus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80209

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)=C1O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4

$$$$
C18H26N2O12
  cdxl220010282517572D

 32 31  0  0  1  0  0  0  0  0999 V2000
    0.3422    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -0.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0        0
  5  7  1  0        0
  8  9  2  0        0
  8 10  1  0        0
  2  5  1  0        0
  1  8  1  0        0
  1  2  1  0        0
  2  3  1  1        0
  1  4  1  1        0
 15 16  2  0        0
 15 17  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 12 15  1  0        0
 11 18  1  0        0
 11 12  1  0        0
 12 13  1  1        0
 11 14  1  1        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 21  2  0        0
 27 25  1  1        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 27  1  0        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Nicotine ditartrate

>  <Product number>
80224

>  <CAS number>
65-31-6

>  <Molecular formula>
C10H14N2 × 2 C4H6O6

>  <Molecular weight>
462.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nicotiana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80224

>  <SMILES>
O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.CN(CCC1)[C@@H]1C2=CC=CN=C2

$$$$
C16H13ClO7
  cdxl220010282517572D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.8576   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.2175    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7148    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.1442    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 13 22  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  4  1  2  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 14 17  1  0        0
  1 18  1  0        0
  3 19  1  0        0
  8 20  1  0        0
 15 21  1  0        0
M  CHG  2  10   1  24  -1
M  END
>  <Reference Substance (en)>
Petunidin chloride

>  <Product number>
80225

>  <CAS number>
1429-30-7

>  <Molecular formula>
C16H13O7Cl

>  <Molecular weight>
352.72

>  <Synonyms>
3,3',4,5,7-Pentahydroxy 5-methoxyflavylium chloride; Petunidol chloride

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80225

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=C(C=C2O)C(O)=CC(O)=C3)C=C1O)OC.[Cl-]

$$$$
C30H48O6
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -3.5786   -1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    2.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -2.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -3.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 26 37  1  1        0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 25  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 26  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 10 20  1  6        0
  7 21  1  6        0
 11 22  1  1        0
  3  1  1  1        0
 25 23  1  1        0
  2 24  1  6        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  1        0
 29 32  1  6        0
  8 33  1  1        0
  4 34  1  0        0
  4 35  1  1        0
 34 36  1  0        0
M  END
>  <Reference Substance (en)>
Madecassic acid

>  <Product number>
80229

>  <CAS number>
18449-41-7

>  <Molecular formula>
C30H48O6

>  <Molecular weight>
504.71

>  <Synonyms>
Brahmic acid; 6beta-Hydroxyasiatic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80229

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@]([C@H](O)C[C@]3(C)[C@]2([H])CC=C([C@@]45[H])[C@@]3(C)CC[C@]4(CC[C@@H](C)[C@@H]5C)C(O)=O)([H])[C@]1(C)CO

$$$$
C48H78O20
  cdxl220010282517572D

 72 79  0  0  1  0  0  0  0  0999 V2000
   -5.7208    0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    4.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    5.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    3.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    2.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    1.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -3.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -1.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -4.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -4.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -3.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -4.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 25  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 26  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 10 20  1  6        0
  7 21  1  6        0
 11 22  1  1        0
  3  1  1  1        0
 25 23  1  1        0
  2 24  1  6        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 26 33  1  1        0
 30 31  1  1        0
 29 32  1  6        0
  4 34  1  0        0
  4 35  1  1        0
 34 36  1  0        0
 33 37  1  0        0
 33 38  2  0        0
 39 37  1  1        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 44 45  1  6        0
 42 46  1  6        0
 43 47  1  1        0
 41 48  1  1        0
 48 49  1  0        0
 50 49  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 54 56  1  6        0
 52 57  1  6        0
 51 58  1  1        0
 53 59  1  1        0
 56 60  1  0        0
 59 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 64 67  1  6        0
 63 68  1  1        0
 65 69  1  1        0
 62 70  1  1        0
 61 71  1  1        0
  8 72  1  1        0
M  END
>  <Reference Substance (en)>
Madecassoside

>  <Product number>
80230

>  <CAS number>
34540-22-2 

>  <Molecular formula>
C48H78O20

>  <Molecular weight>
975.14

>  <Synonyms>
Asiaticoside A

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80230

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@]([C@H](O)C[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@](CC[C@@H](C)[C@@H]5C)(C(O[C@@H]6O[C@H](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@@H
](CO)O7)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@]45[H])([H])[C@]1(C)CO

$$$$
C10H6O3
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7117    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    1.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
  7 12  2  0        0
  1 13  1  0        0
M  END
>  <Reference Substance (en)>
Juglone

>  <Product number>
80231

>  <CAS number>
481-39-0

>  <Molecular formula>
C10H6O3

>  <Molecular weight>
174.16

>  <Synonyms>
5-Hydroxy 1,4-naphthoquinone; Nucin; Regianin

>  <Class>
Quinones

>  <Occurrence>
Juglans sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80231

>  <SMILES>
O=C1C2=C(C(C=C1)=O)C=CC=C2O

$$$$
C8H8O2
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.0700   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    1.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  7 10  2  0        0
M  END
>  <Reference Substance (en)>
4'-Hydroxyacetophenone

>  <Product number>
80232

>  <CAS number>
99-93-4

>  <Molecular formula>
C8H8O2

>  <Molecular weight>
136.15

>  <Synonyms>
p-Acetophenol; 4-Hydroxyphenylethanone; p-Hydroxyphenyl methyl ketone; Piceol

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Picea sp.
Picrorhiza sp.
Senecio sp.
Vincetoxicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80232

>  <SMILES>
OC1=CC=C(C(C)=O)C=C1

$$$$
C7H4O6
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.7120    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  5  8  1  0        0
  1 11  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  3  7  2  0        0
M  END
>  <Reference Substance (en)>
Chelidonic acid

>  <Product number>
80239

>  <CAS number>
99-32-1

>  <Molecular formula>
C7H4O6

>  <Molecular weight>
184.10

>  <Synonyms>
Jerva acid; Jervaic acid; Jervasic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Asparagus sp.
Asphodelus sp.
Canna sp.
Chelidonium sp.
Convallaria sp.
Daphne sp.
Gnidia sp.
Hyacinthus sp.
Hypoxis sp.
Lobelia sp.
Pulsatilla sp.
Rhamnus sp.
Stellera sp.
Veratrum sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80239

>  <SMILES>
O=C(C=C1C(O)=O)C=C(O1)C(O)=O

$$$$
C10H14O
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0686    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  1  8  2  0        0
  5  9  1  1        0
  9 10  1  0        0
  9 11  2  0        0
M  END
>  <Reference Substance (en)>
(+)-Carvone

>  <Product number>
80240

>  <CAS number>
2244-16-8

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

>  <Synonyms>
(+)-p-Mentha 6,8-diene 2-one

>  <Class>
Isoprenoids

>  <Occurrence>
Anethum sp.
Carum sp.
Citrus sp.
Lindera sp.
Mentha sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80240

>  <SMILES>
CC1=CC[C@H](C(C)=C)CC1=O

$$$$
C10H14O
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0661    0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -1.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  3  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
Carvacrol

>  <Product number>
80241

>  <CAS number>
499-75-2

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

>  <Synonyms>
p-Cymene 2-ol; 2-Hydroxy p-cymene; Isothymol

>  <Class>
Isoprenoids

>  <Occurrence>
Calamintha sp.
Juniperus sp.
Lippia sp.
Origanum sp.
Satureja sp.
Tetraclinis sp.
Thuja sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80241

>  <SMILES>
CC1=C(O)C=C(C(C)C)C=C1

$$$$
C33H42O19
  cdxl220010282517572D

 52 56  0  0  1  0  0  0  0  0999 V2000
   -3.6105    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    3.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    3.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    1.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    1.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    1.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    2.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    3.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684    1.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -2.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -1.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   -2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -0.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -3.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -1.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 20 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
  5 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 23 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 23  1  0        0
 34 38  1  6        0
 36 39  1  6        0
 33 40  1  1        0
 35 41  1  1        0
 39 42  1  0        0
 43 42  1  6        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 47 49  1  1        0
 44 50  1  1        0
 45 51  1  1        0
 46 52  1  6        0
M  END
>  <Reference Substance (en)>
Tris-O-(2-hydroxyethyl)rutin

>  <Product number>
80250

>  <CAS number>
7085-55-4

>  <Molecular formula>
C33H42O19

>  <Molecular weight>
742.69

>  <Synonyms>
Troxerutin

>  <Class>
Flavonoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80250

>  <SMILES>
O=C1C2=C(O)C=C(OCCO)C=C2OC(C3=CC(OCCO)=C(OCCO)C=C3)=C1O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4

$$$$
C30H44O7
  cdxl220010282517572D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -3.6826   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982   -0.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269    0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 14 19  2  0        0
  3 20  1  0        0
  3 21  1  0        0
  2 22  2  0        0
  1 23  1  1        0
 10 24  1  1        0
  9 25  1  1        0
 12 26  1  1        0
 18 27  1  1        0
 18 28  1  0        0
 17 29  1  6        0
 16 30  1  6        0
  5 31  1  6        0
 11 32  1  6        0
 18 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
 34 36  2  0        0
 36 37  1  0        0
 37 38  1  0        0
 37 39  1  0        0
 37 40  1  0        0
M  END
>  <Reference Substance (en)>
Cucurbitacin D

>  <Product number>
80254

>  <CAS number>
3877-86-9

>  <Molecular formula>
C30H44O7

>  <Molecular weight>
516.67

>  <Synonyms>
Elatericin A

>  <Class>
Isoprenoids

>  <Occurrence>
Anagallis sp.
Begonia sp.
Bryonia sp.
Coccinia sp.
Colocynthis sp.
Cucurbita sp.
Ecballium sp.
Luffa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80254

>  <SMILES>
O=C1C[C@@]2(C)[C@](C[C@@H](O)[C@]2([H])[C@](C)(C(/C=C/C(O)(C)C)=O)O)(C)[C@]3([H])CC=C4C(C)(C)C([C@@H](O)C[C@@]4([H])[C@@]31C)=O

$$$$
C11H8O3
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.0644    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -1.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 10 12  2  0        0
  7 13  2  0        0
  4 14  1  0        0
M  END
>  <Reference Substance (en)>
Plumbagin

>  <Product number>
80267

>  <CAS number>
481-42-5

>  <Molecular formula>
C11H8O3

>  <Molecular weight>
188.18

>  <Synonyms>
5-Hydroxy 2-methyl 1,4-naphthoquinone; 2-Methyljuglone

>  <Class>
Quinones

>  <Occurrence>
Dionaea sp.
Drosera sp.
Juglans sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80267

>  <SMILES>
CC1=CC(C2=C(C1=O)C=CC=C2O)=O

$$$$
C30H50O
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -2.5008   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  2 23  1  1        0
  5 24  1  1        0
  9 25  1  1        0
 18 26  1  1        0
 17 27  1  1        0
  3 28  1  0        0
  4 29  1  6        0
 10 30  1  6        0
 11 31  1  6        0
  3 32  1  0        0
 21 33  1  0        0
 21 34  1  0        0
M  END
>  <Reference Substance (en)>
beta-Amyrin

>  <Product number>
80292

>  <CAS number>
559-70-6

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
beta-Amyrenol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Acronychia sp.
Aerva sp.
Aesculus sp. 
Afzelia sp.
Ailanthus sp.
Alstonia sp.
Anagallis sp.
Arctium sp.
Argania sp.
Arundo sp.
Asphodelus sp.
Bursera sp.
Butyrospermum sp.
Calendula sp.
Calo
phyllum sp.
Camelina sp.
Canarium sp.
Cardiospermum sp.
Cecropia sp.
Celastrus sp.
Centaurium sp.
Chamaemelum sp.
Chimaphila sp.
Cirsium sp.
Coccinia sp.
Conyza sp.
Cucurbita sp.
Cynodon sp.
Cyperus s
p. 
Dendranthema sp.
Eclipta sp.
Elaeis sp.
Erythroxylum sp.
Euphorbia sp.
Excoecaria sp.
Ficus sp.
Fraxinus sp.
Glycyrrhiza sp.
Gossypium sp.
Gymnema sp.
Hippophae sp.
Ilex sp.
Iris sp.
Karwinskia sp
.
Kopsia sp.
Lactuca sp.
Lippia sp.
Litsea sp.
Mallotus sp.
Maytenus sp.
Mimusops sp.
Nyctanthes sp.
Origanum sp.
Olea sp.
Pieris sp.
Pistacia sp.
Pisum sp.
Plumeria sp.
Populus sp.
Pterocarpus sp.
Pu
tranjiva sp.
Phragmites sp.
Phyllanthus sp.
Phytolacca sp.
Quercus sp.
Rhododendron sp.
Rhus sp.
Ricinus sp.
Rosa sp.
Rosmarinus sp.
Rubus sp.
Rudbeckia sp.
Sambucus sp.
Saccharum sp.
Salvia sp.
Sarco
stemma sp.
Satureja sp.
Sesamum sp.
Shorea sp.
Sorghum sp.
Sterculia sp.
Tanacetum sp.
Tilia sp.
Tussilago sp.
Ulex sp.
Vaccinium sp.
Vernonia sp.
Viburnum sp.
Viscum sp.
Wrightia sp.
Zanthoxylum sp.

Zea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80292

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)([H])C1(C)C

$$$$
C24H36O5
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -1.0762   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -0.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  1        0
 11 12  1  0        0
 12 13  1  1        0
 13 14  1  0        0
 13 18  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
  4 19  1  6        0
 19 20  1  0        0
 20 21  2  0        0
 20 22  1  0        0
 22 23  1  0        0
 22 24  1  1        0
 23 25  1  0        0
  2 26  1  6        0
 17 27  2  0        0
 15 28  1  6        0
  9 29  1  1        0
  5 30  1  1        0
M  END
>  <Reference Substance (en)>
Monacolin K

>  <Product number>
80307

>  <CAS number>
75330-75-5

>  <Molecular formula>
C24H36O5

>  <Molecular weight>
404.55

>  <Synonyms>
Lovastatin; Mevinolin

>  <Class>
Organic acids & Esters

>  <Occurrence>
Monascus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80307

>  <SMILES>
O=C([C@@H](C)CC)O[C@H]1C[C@@H](C)C=C2[C@@]1([H])[C@@H](CC[C@H](O3)C[C@@H](O)CC3=O)[C@@H](C)C=C2

$$$$
C29H36O15
  cdxl220010282517572D

 44 47  0  0  1  0  0  0  0  0999 V2000
    3.2281   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -1.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    0.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -1.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    3.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  2  1  0        0
  5  1  1  0        0
  2  8  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 15 19  1  0        0
 20 21  1  0        0
 20 25  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 20 26  1  1        0
 23 27  1  6        0
 21 28  1  6        0
 22 29  1  1        0
 25 30  1  6        0
 30 31  1  0        0
 32 31  1  1        0
 27 33  1  0        0
 33 34  1  0        0
 34 13  1  0        0
 26 10  1  0        0
  9  1  2  0        0
  3 35  1  0        0
 32 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 32  1  0        0
 38 41  1  1        0
 40 42  1  6        0
 39 43  1  6        0
 37 44  1  6        0
M  END
>  <Reference Substance (en)>
Forsythoside A

>  <Product number>
80310

>  <CAS number>
79916-77-1

>  <Molecular formula>
C29H36O15

>  <Molecular weight>
624.60

>  <Synonyms>
Forsythiaside

>  <Class>
Phenylpropanes

>  <Occurrence>
Forsythia sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80310

>  <SMILES>
OC1=C(O)C=C(/C=C/C(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]2CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=O)C=C1

$$$$
C20H18O7
  cdxl220010282517572D

 29 34  0  0  1  0  0  0  0  0999 V2000
    1.9927    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    1.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -1.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3834   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 12 10  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 13 18  1  6        0
 14 19  1  6        0
 11 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 25  2  0        0
 24 23  2  0        0
 23 20  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
 15 29  1  6        0
 29  2  1  0        0
M  END
>  <Reference Substance (en)>
Sesamolin

>  <Product number>
80311

>  <CAS number>
526-07-8

>  <Molecular formula>
C20H18O7

>  <Molecular weight>
370.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Sesamum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80311

>  <SMILES>
[H][C@@]12[C@@H](C3=CC=C(OCO4)C4=C3)OC[C@]1([H])[C@@H](OC5=CC=C6C(OCO6)=C5)OC2

$$$$
C14H12O3
  cdxl220010282517572D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.1116    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  2  0        0
  6  7  2  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
  1 11  2  0        0
  3 12  1  0        0
  8 13  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  9  1  0        0
 15 17  1  0        0
M  END
>  <Reference Substance (en)>
Trioxsalen

>  <Product number>
80322

>  <CAS number>
3902-71-4

>  <Molecular formula>
C14H12O3

>  <Molecular weight>
228.25

>  <Synonyms>
Trimethylpsoralen; Trisoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Apium sp.
Pastinaca sp.
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80322

>  <SMILES>
O=C1C=C(C)C2=CC(C=C(C)O3)=C3C(C)=C2O1

$$$$
C22H28O6
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.7863   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 31 32  1  0        0
  1 29  1  0        0
 16 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 10  1  0        0
 12 18  2  0        0
 15 19  1  0        0
  3 20  1  6        0
  4 21  1  6        0
 10 22  1  6        0
 17 23  2  0        0
  5 24  1  1        0
  9 25  1  1        0
  8 26  1  1        0
 14 27  1  1        0
  6 28  2  0        0
M  END
>  <Reference Substance (en)>
Quassin

>  <Product number>
80324

>  <CAS number>
76-78-8

>  <Molecular formula>
C22H28O6

>  <Molecular weight>
388.45

>  <Synonyms>
Nigakilactone D

>  <Class>
Isoprenoids

>  <Occurrence>
Picrasma sp.
Quassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80324

>  <SMILES>
O=C(C[C@@]1([H])C(C)=C2OC)O[C@]([C@]1(C)[C@]3([H])C2=O)([H])C[C@@]([C@]3(C)C4=O)([H])[C@H](C)C=C4OC

$$$$
C11H10O4
  cdxl220010282517572D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.0719    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
 14 15  1  0        0
  1 12  1  0        0
  3 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  9 10  1  0        0
M  END
>  <Reference Substance (en)>
Citropten

>  <Product number>
80333

>  <CAS number>
487-06-9

>  <Molecular formula>
C11H10O4

>  <Molecular weight>
206.20

>  <Synonyms>
5,7-Dimethoxycoumarin; Limettin

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80333

>  <SMILES>
O=C1C=CC(C(O1)=C2)=C(C=C2OC)OC

$$$$
C27H31ClO15
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -1.8295    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    2.2911    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7473    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -0.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    0.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    3.1819    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 31 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 26 36  1  6        0
 30 37  1  1        0
 28 38  1  1        0
 25 39  1  1        0
 23 40  1  1        0
 33 41  1  0        0
 36 42  1  0        0
M  CHG  2  10   1  43  -1
M  END
>  <Reference Substance (en)>
Pelargonidin 3,5-diglucoside chloride

>  <Product number>
80334

>  <CAS number>
17334-58-6

>  <Molecular formula>
C27H31O15Cl

>  <Molecular weight>
630.99

>  <Synonyms>
Pelargonin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Punica sp.
Rosa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80334

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1.[Cl-]

$$$$
C28H33ClO16
  cdxl220010282517572D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -1.8297    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3997    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    1.6779    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7475    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    2.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -2.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -2.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -4.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -3.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    3.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    2.5686    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 15 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 31 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 26 36  1  6        0
 30 37  1  1        0
 28 38  1  1        0
 25 39  1  1        0
 23 40  1  1        0
 33 41  1  0        0
 36 42  1  0        0
M  CHG  2  10   1  45  -1
M  END
>  <Reference Substance (en)>
Peonidin 3,5-diglucoside chloride

>  <Product number>
80335

>  <CAS number>
132-37-6

>  <Molecular formula>
C28H33O16Cl

>  <Molecular weight>
661.01

>  <Synonyms>
Paeonin chloride; Peonin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Paeonia sp.
Rosa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80335

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1OC.[Cl-]

$$$$
C18H16O7
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.8738   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -2.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -1.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    1.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  2 20  1  0        0
 14 22  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  3 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Eupatilin

>  <Product number>
80337

>  <CAS number>
22368-21-4

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
5,7-Dihydroxy 3',4',6-trimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80337

>  <SMILES>
OC1=C(C(O)=CC2=C1C(C=C(C(C=C3OC)=CC=C3OC)O2)=O)OC

$$$$
C15H16O6
  cdxl220010282517572D

 22 26  0  0  1  0  0  0  0  0999 V2000
    0.0314    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    2.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -2.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -1.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  6  7  1  0        0
  7  4  1  0        0
  2  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  3  1  0        0
 12  6  1  0        0
  7 13  1  6        0
  4 13  1  6        0
  5 14  2  0        0
  2 15  1  6        0
 10 17  2  0        0
 12 18  1  6        0
  8 19  1  6        0
 11 19  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 21 19  1  0        0
  3 16  1  6        0
M  END
>  <Reference Substance (en)>
Picrotoxinin

>  <Product number>
80339

>  <CAS number>
17617-45-7

>  <Molecular formula>
C15H16O6

>  <Molecular weight>
292.29

>  <Class>
Isoprenoids

>  <Occurrence>
Anamirta sp. 

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80339

>  <SMILES>
O=C1[C@@]2([C@H](O2)C[C@@]3(O)[C@H]4C5=O)[C@]3(C)[C@]([C@@H]([C@@H]4C(C)=C)O5)([H])O1

$$$$
C3H7NO2
  cdxl220010282517572D

  6  5  0  0  1  0  0  0  0  0999 V2000
    0.3571    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0        0
  4  6  1  0        0
  1  4  1  0        0
  1  2  1  0        0
  1  3  1  1        0
M  END
>  <Reference Substance (en)>
L-Alanine

>  <Product number>
80344

>  <CAS number>
56-41-7

>  <Molecular formula>
C3H7NO2

>  <Molecular weight>
89.09

>  <Synonyms>
L-2-Aminopropanoic acid; L-2-Aminopropionic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Allium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80344

>  <SMILES>
C[C@H](N)C(O)=O

$$$$
C10H8O4
  cdxl220010282517572D

 14 16  0  0  1  0  0  0  0  0999 V2000
   -0.9270   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  3  2  1  1        0
  3  4  1  6        0
  4  5  1  0        0
  5  1  1  0        0
  6  7  1  6        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  6 10  1  1        0
  3  6  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12  3  1  0        0
  5 13  2  0        0
  9 14  2  0        0
M  END
>  <Reference Substance (en)>
Anemonin

>  <Product number>
80346

>  <CAS number>
508-44-1

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Synonyms>
Pulsatilla camphor

>  <Class>
Organic acids & Esters

>  <Occurrence>
Anemone sp.
Caltha sp.
Helleborus sp.
Hepatica sp.
Pulsatilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80346

>  <SMILES>
O=C1O[C@]2([C@]3(CC2)C=CC(O3)=O)C=C1

$$$$
C22H20O13
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
   -3.2914    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    1.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  6        0
 25 30  1  6        0
 24 31  1  1        0
 26 32  1  1        0
 29 33  1  0        0
 33 34  2  0        0
 33 35  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3-glucuronide

>  <Product number>
80349

>  <CAS number>
22688-79-5

>  <Molecular formula>
C21H18O13

>  <Molecular weight>
478.37

>  <Synonyms>
Mikwelianin; Miquelianin; 3,3',4',5,7-Pentahydroxyflavone 3-glucuronide; Querciturone

>  <Class>
Flavonoids

>  <Occurrence>
Adiantum sp.
Carum sp.
Castanea sp.
Casuarina sp.
Cichorium sp.
Coriandrum sp.
Cornus sp.
Epilobium sp.
Euphorbia sp.
Filipendula sp.
Foeniculum sp.
Hepatica sp.
Heterotheca sp.
Melaleuca sp.
Phaseolu
s sp.
Pimpinella sp.
Potentilla sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80349

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CC(O)=O)O2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C10H10O2
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.4156    1.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  2 11  1  0        0
  2  1  2  0        0
  3  2  1  0        0
  3  4  2  0        0
  6  4  1  0        0
  6  5  2  0        0
  6  7  1  0        0
  8  5  1  0        0
  9  8  2  0        0
 10  7  2  0        0
 10  9  1  0        0
M  END
>  <Reference Substance (en)>
Methyl trans-cinnamate

>  <Product number>
80350

>  <CAS number>
1754-62-7

>  <Molecular formula>
C10H10O2

>  <Molecular weight>
162.19

>  <Synonyms>
trans-Cinnamic acid methyl ester

>  <Class>
Phenylpropanes

>  <Occurrence>
Myroxylon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80350

>  <SMILES>
O=C(/C=C/C1=CC=CC=C1)OC

$$$$
C30H18O10
  cdxl220010282517572D

 40 45  0  0  0  0  0  0  0  0999 V2000
   -3.9326    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    3.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486    1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    3.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    2.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -3.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -0.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  4 11  1  0        0
  2 12  1  0        0
 10 13  2  0        0
  8 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 18 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 25 26  1  0        0
 23 27  1  0        0
 21 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 22  1  0        0
 31 32  2  0        0
 29 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 36 39  1  0        0
 17 40  1  0        0
M  END
>  <Reference Substance (en)>
Amentoflavone

>  <Product number>
80351

>  <CAS number>
1617-53-4

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.47

>  <Synonyms>
I3',II8-Biapigenin; 3''',8-Biflavone; Didemethylginkgetin; Tridemethylsciadopitysin

>  <Class>
Flavonoids

>  <Occurrence>
Callitris sp.
Garcinia sp.
Ginkgo sp.
Hypericum sp.
Juniperus sp.
Manihot sp.
Putranjiva sp.
Rhus sp.
Salix sp.
Schinus sp.
Tetraclinis sp.
Thuja sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80351

>  <SMILES>
OC1=C2C(OC(C3=CC=C(O)C(C4=C(OC(C5=CC=C(O)C=C5)=CC6=O)C6=C(O)C=C4O)=C3)=CC2=O)=CC(O)=C1

$$$$
C21H24O6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.4405    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -0.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  4 22  1  0        0
  3 24  1  0        0
 15 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  8  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 17 19  1  0        0
 19 12  1  6        0
 11 20  1  1        0
 14  7  1  0        0
  8 21  2  0        0
 20  1  1  0        0
M  END
>  <Reference Substance (en)>
Arctigenin

>  <Product number>
80354

>  <CAS number>
7770-78-7

>  <Molecular formula>
C21H24O6

>  <Molecular weight>
372.42

>  <Class>
Phenylpropanes

>  <Occurrence>
Arctium sp.
Cnicus sp.
Oenanthe sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80354

>  <SMILES>
OC1=CC=C(C[C@@H]2[C@@H](CC3=CC(OC)=C(C=C3)OC)COC2=O)C=C1OC

$$$$
C16H9NO7
  cdxl220010282517572D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.0579   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658    0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    1.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    1.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -1.7061    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0120   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.7134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 11 19  1  0        0
  8 22  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 15  2  0        0
 14  9  2  0        0
  3 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 14  1  0        0
M  CHG  2  22   1  24  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid C

>  <Product number>
80355

>  <CAS number>
4849-90-5

>  <Molecular formula>
C16H9NO7

>  <Molecular weight>
327.25

>  <Synonyms>
Aristolochic acid IIIa

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80355

>  <SMILES>
OC1=CC=C(C=C2[N+]([O-])=O)C(C3=C4C(OCO4)=CC(C(O)=O)=C23)=C1

$$$$
C21H22O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.8578    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 17  1  1        0
  7 18  2  0        0
  1 19  1  0        0
  3 20  1  0        0
 14 21  1  0        0
 13 22  1  0        0
 17 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  1        0
 24 30  1  1        0
 25 31  1  1        0
 23 32  1  1        0
 26 33  1  6        0
M  END
>  <Reference Substance (en)>
Astilbin

>  <Product number>
80356

>  <CAS number>
29838-67-3

>  <Molecular formula>
C21H22O11

>  <Molecular weight>
450.40

>  <Synonyms>
Taxifolin 3-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Harungana sp.
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80356

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2O[C@H](C3=CC(O)=C(O)C=C3)[C@H]1O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4

$$$$
C41H68O14
  cdxl220010282517572D

 60 67  0  0  1  0  0  0  0  0999 V2000
   -1.6642   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -3.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -0.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -2.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    2.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 11 15  1  6        0
 12 16  1  1        0
 10 17  1  1        0
  5 18  1  1        0
  9 18  1  1        0
  6 19  1  6        0
  7 20  1  6        0
  2 21  1  1        0
 22 23  1  0        0
 22 27  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 21 25  1  0        0
 22 28  1  1        0
 11 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 12  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 32  1  0        0
 30 37  1  1        0
 34 38  1  1        0
 31 39  1  6        0
 32 40  1  6        0
 38 41  1  0        0
 38 42  1  0        0
 38 43  1  0        0
  3 44  1  0        0
  3 45  1  0        0
 26 46  1  1        0
 27 47  1  6        0
 46 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 25 54  1  1        0
 48 55  1  1        0
 49 56  1  1        0
 51 57  1  1        0
 50 58  1  6        0
 52 59  1  6        0
 59 60  1  0        0
M  END
>  <Reference Substance (en)>
Astragaloside III

>  <Product number>
80357

>  <CAS number>
84687-42-3

>  <Molecular formula>
C41H68O14

>  <Molecular weight>
784.99

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80357

>  <SMILES>
C[C@]1(C[C@H](O)[C@]2([H])[C@]3(C)O[C@H](C(C)(C)O)CC3)[C@]4([H])C[C@H](O)[C@@]5([H])C(C)(C)[C@@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)CC[C@]5(C8)[C@]4
8CC[C@@]12C

$$$$
C36H48O19
  cdxl220010282517572D

 56 60  0  0  1  0  0  0  0  0999 V2000
   -4.6467    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    1.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -2.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -3.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -4.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    2.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    3.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    4.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0641   -0.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779    0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 53 54  1  0        0
 55 56  1  0        0
  3 53  1  0        0
 28 55  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 12 11  1  6        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 13 18  1  1        0
 14 19  1  6        0
 15 20  1  1        0
 17 21  1  1        0
 21 22  1  0        0
 20 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 25  1  0        0
 29 31  1  0        0
 11 10  1  0        0
 10 32  2  0        0
 18 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 44 22  1  1        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 48 50  1  1        0
 47 51  1  1        0
 49 52  1  6        0
 33 42  1  1        0
 34 41  1  1        0
 35 40  1  1        0
 36 43  1  6        0
 37 39  1  1        0
M  END
>  <Reference Substance (en)>
Angoroside C

>  <Product number>
80358

>  <CAS number>
115909-22-3

>  <Molecular formula>
C36H48O19

>  <Molecular weight>
784.75

>  <Class>
Phenylpropanes

>  <Occurrence>
Scrophularia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80358

>  <SMILES>
OC1=CC=C(/C=C/C(O[C@H]2[C@H](O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](OCCC4=CC=C(C(O)=C4)OC)O[C@@H]2CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)=O)C=C1OC

$$$$
C15H20O3
  cdxl220010282517572D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -2.4709    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 15  1  0        0
 14  8  1  0        0
  3  9  2  0        0
  6 10  1  6        0
  5 11  1  1        0
 14 12  1  1        0
 14 15  1  0        0
 13 14  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 13  1  0        0
 16 18  1  0        0
 17 19  2  0        0
M  END
>  <Reference Substance (en)>
Atractylenolide III

>  <Product number>
80359

>  <CAS number>
73030-71-4

>  <Molecular formula>
C15H20O3

>  <Molecular weight>
248.32

>  <Synonyms>
Atractylenolide beta; Codonolactone; 8beta-Hydroxyasterolide

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylodes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80359

>  <SMILES>
C=C1CCC[C@@](C[C@@]2(O3)O)(C)[C@@]1([H])CC2=C(C)C3=O

$$$$
C20H18O11
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.5051    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -0.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    1.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    3.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -3.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
  8 20  1  0        0
 15 21  1  0        0
 22 20  1  1        0
 14 23  1  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 27 28  1  6        0
 25 29  1  6        0
 26 30  1  1        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Avicularin

>  <Product number>
80361

>  <CAS number>
572-30-5

>  <Molecular formula>
C20H18O11

>  <Molecular weight>
434.36

>  <Synonyms>
Avicularoside; 3,3',4',5,7-Pentahydroxyflavone 3-O-alpha-L-arabinofuranoside; Quercetin 3-alpha-L-arabinofuranoside

>  <Class>
Flavonoids

>  <Occurrence>
Arbutus sp.
Arctium sp.
Chimaphila sp.
Dryas sp.
Hypericum sp.
Larix sp.
Persicaria sp.
Polygonum sp.
Rhododendron sp.
Rhus sp.
Sanguisorba sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80361

>  <SMILES>
O=C(C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)=C(C2=CC(O)=C(O)C=C2)O3)C4=C3C=C(O)C=C4O

$$$$
C46H74O17
  cdxl220010282517572D

 70 78  0  0  1  0  0  0  0  0999 V2000
   -0.3817    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    3.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    4.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    2.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -3.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -1.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001    0.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -4.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285   -3.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  6 15  1  6        0
  5 16  1  1        0
  2 17  1  1        0
  9 10  1  0        0
 10 18  1  1        0
 13 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  3 22  1  0        0
 14 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 28 30  1  6        0
 30 31  2  0        0
 31 32  1  0        0
 31 33  1  0        0
 25 34  1  6        0
 24 35  1  6        0
 14 36  1  0        0
 36 35  1  0        0
 29 37  1  1        0
 29 38  1  6        0
 17 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 43 45  1  1        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 44 52  1  6        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 53  1  0        0
 39 58  1  6        0
 53 59  1  6        0
 57 60  1  6        0
 55 61  1  6        0
 46 62  1  6        0
 51 63  1  6        0
 49 64  1  6        0
 42 65  1  1        0
 48 66  1  1        0
 50 67  1  1        0
 56 68  1  1        0
 61 69  1  0        0
 66 70  1  0        0
M  END
>  <Reference Substance (en)>
Bacopasaponin C

>  <Product number>
80362

>  <CAS number>
178064-13-6

>  <Molecular formula>
C46H74O17

>  <Molecular weight>
899.09

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80362

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@@H](CO)[C@H](O)[C@H]5O)CC[C@]1(C)[C@@]6([H])CC[C@@]7([H])[C@@]8(C[C@@]9(OC8)[C@]7([
H])[C@](O)(C)[C@H](C=C(C)C)CO9)[C@]6(C)CC2

$$$$
C46H74O20S
  cdxl220010282517572D

 74 82  0  0  1  0  0  0  0  0999 V2000
   -0.0257    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    2.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    2.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7297   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -1.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -1.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -2.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -3.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -1.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442    0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -4.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726   -3.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416    1.4389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535    2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299    0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1562    1.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 70 71  1  0        0
 71 72  2  0        0
 71 73  2  0        0
 71 74  1  0        0
 66 70  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  6 15  1  6        0
  5 16  1  1        0
  2 17  1  1        0
  9 10  1  0        0
 10 18  1  1        0
 13 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  3 22  1  0        0
 14 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 28 30  1  6        0
 30 31  2  0        0
 31 32  1  0        0
 31 33  1  0        0
 25 34  1  6        0
 24 35  1  6        0
 14 36  1  0        0
 36 35  1  0        0
 29 37  1  1        0
 29 38  1  6        0
 17 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 43 45  1  1        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 44 52  1  6        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 53  1  0        0
 39 58  1  6        0
 53 59  1  6        0
 57 60  1  6        0
 55 61  1  6        0
 46 62  1  6        0
 51 63  1  6        0
 49 64  1  6        0
 42 65  1  1        0
 48 66  1  1        0
 50 67  1  1        0
 56 68  1  1        0
 61 69  1  0        0
M  END
>  <Reference Substance (en)>
Bacopaside I

>  <Product number>
80363

>  <CAS number>
382148-47-2

>  <Molecular formula>
C46H74O20S

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80363

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O[C@]4([H])O[C@H](COS(=O)(O)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@@H](CO)[C@H](O)[C@H]5O)CC[C@]1(C)[C@@]6([H])CC[C@@]7([H])[C@@]8(C[C@@]9(O
C8)[C@]7([H])[C@](O)(C)[C@H](C=C(C)C)CO9)[C@]6(C)CC2

$$$$
C47H76O18
  cdxl220010282517572D

 72 80  0  0  1  0  0  0  0  0999 V2000
   -0.3817    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    3.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    4.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    2.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -3.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -3.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -1.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001    0.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -4.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285   -3.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  6 15  1  6        0
  5 16  1  1        0
  2 17  1  1        0
  9 10  1  0        0
 10 18  1  1        0
 13 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  3 22  1  0        0
 14 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 28 30  1  6        0
 30 31  2  0        0
 31 32  1  0        0
 31 33  1  0        0
 25 34  1  6        0
 24 35  1  6        0
 14 36  1  0        0
 36 35  1  0        0
 29 37  1  1        0
 29 38  1  6        0
 17 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 43 45  1  1        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 44 52  1  6        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 53  1  0        0
 39 58  1  6        0
 53 59  1  6        0
 57 60  1  6        0
 55 61  1  6        0
 46 62  1  6        0
 51 63  1  6        0
 49 64  1  6        0
 42 65  1  6        0
 48 66  1  1        0
 50 67  1  1        0
 56 68  1  1        0
 61 69  1  0        0
 66 70  1  0        0
 41 71  1  1        0
 71 72  1  0        0
M  END
>  <Reference Substance (en)>
Bacopaside II

>  <Product number>
80364

>  <CAS number>
382146-66-9

>  <Molecular formula>
C47H76O18

>  <Molecular weight>
929.11

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80364

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@@H](CO)[C@H](O)[C@H]5O)CC[C@]1(C)[C@@]6([H])CC[C@@]7([H])[C@@]8(C[C@@]9(OC
8)[C@]7([H])[C@](O)(C)[C@H](C=C(C)C)CO9)[C@]6(C)CC2

$$$$
C46H74O17
  cdxl220010282517572D

 70 78  0  0  1  0  0  0  0  0999 V2000
   -0.8565    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    2.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -2.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748   -0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174   -3.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -2.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    0.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  6 15  1  6        0
  5 16  1  1        0
  2 17  1  1        0
  9 10  1  0        0
 10 18  1  1        0
 13 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  3 22  1  0        0
 14 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 25 30  1  6        0
 24 31  1  6        0
 14 32  1  0        0
 32 31  1  0        0
 29 33  1  1        0
 29 34  1  6        0
 17 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 39 41  1  1        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 40 48  1  6        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 49  1  0        0
 35 54  1  6        0
 49 55  1  6        0
 53 56  1  6        0
 51 57  1  6        0
 42 58  1  6        0
 47 59  1  6        0
 45 60  1  6        0
 38 61  1  1        0
 44 62  1  1        0
 46 63  1  1        0
 52 64  1  1        0
 57 65  1  0        0
 62 66  1  0        0
 27 67  1  6        0
 67 68  2  0        0
 68 69  1  0        0
 68 70  1  0        0
M  END
>  <Reference Substance (en)>
Bacopaside X

>  <Product number>
80365

>  <CAS number>
94443-88-6

>  <Molecular formula>
C46H74O17

>  <Molecular weight>
899.09

>  <Synonyms>
Bacopaside VII; Jujubogenin isomer of Bacopasaponin C

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80365

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@@H](CO)[C@H](O)[C@H]5O)CC[C@]1(C)[C@@]6([H])CC[C@@]7([H])[C@@]8(C[C@@]9(OC8)[C@]7([
H])[C@](O)(C)C[C@H](C=C(C)C)O9)[C@]6(C)CC2

$$$$
C47H76O18
  cdxl220010282517572D

 72 80  0  0  1  0  0  0  0  0999 V2000
   -0.8566    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    0.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -1.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791   -2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -2.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   -1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750   -0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -3.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3034   -2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    2.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  6 15  1  6        0
  5 16  1  1        0
  2 17  1  1        0
  9 10  1  0        0
 10 18  1  1        0
 13 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  3 22  1  0        0
 14 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 25 30  1  6        0
 24 31  1  6        0
 14 32  1  0        0
 32 31  1  0        0
 29 33  1  1        0
 29 34  1  6        0
 17 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 39 41  1  1        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 40 48  1  6        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 49  1  0        0
 35 54  1  6        0
 49 55  1  6        0
 53 56  1  6        0
 51 57  1  6        0
 42 58  1  6        0
 47 59  1  6        0
 45 60  1  6        0
 38 61  1  6        0
 44 62  1  1        0
 46 63  1  1        0
 52 64  1  1        0
 57 65  1  0        0
 62 66  1  0        0
 37 67  1  1        0
 67 68  1  0        0
 27 69  1  6        0
 69 70  2  0        0
 70 71  1  0        0
 70 72  1  0        0
M  END
>  <Reference Substance (en)>
Bacoside A3

>  <Product number>
80366

>  <CAS number>
157408-08-7

>  <Molecular formula>
C47H76O18

>  <Molecular weight>
929.11

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80366

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@@H](CO)[C@H](O)[C@H]5O)CC[C@]1(C)[C@@]6([H])CC[C@@]7([H])[C@@]8(C[C@@]9(OC
8)[C@]7([H])[C@](O)(C)C[C@H](C=C(C)C)O9)[C@]6(C)CC2

$$$$
C30H48O5
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -3.5782   -1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -2.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 28 36  1  1        0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 27  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 28  1  0        0
  4 18  1  0        0
 18 19  1  0        0
  6 20  1  1        0
  4 21  1  1        0
 10 22  1  6        0
  7 23  1  6        0
 11 24  1  1        0
  3  1  1  1        0
 27 25  1  1        0
  2 26  1  1        0
 27 28  1  0        0
 27 32  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 31 33  1  0        0
 31 34  1  0        0
 15 35  1  6        0
M  END
>  <Reference Substance (en)>
Bayogenin

>  <Product number>
80368

>  <CAS number>
6989-24-8

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.71

>  <Class>
Isoprenoids

>  <Occurrence>
Bellis sp.
Grindelia sp.
Hedera sp.
Phytolacca sp.
Solidago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80368

>  <SMILES>
O[C@H]1[C@@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@@]45[H])[C@@]3(C)CC[C@]4(CCC(C)(C)C5)C(O)=O)([H])[C@]1(C)CO

$$$$
C11H17ClN2O2
  cdxl220010282517572D

 16 16  0  0  1  0  0  0  0  0999 V2000
    0.9280    1.1382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  2  1  0        0
  3  7  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  8  2  0        0
  2 13  1  6        0
  6 14  2  0        0
  9 15  1  0        0
 13 16  1  0        0
M  END
>  <Reference Substance (en)>
Pilocarpine hydrochloride

>  <Product number>
80370

>  <CAS number>
54-71-7

>  <Molecular formula>
C11H16N2O2 × HCl

>  <Molecular weight>
244.72

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Pilocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80370

>  <SMILES>
O=C1OC[C@H](CC2=CN=CN2C)[C@@H]1CC.Cl

$$$$
C20H17NO6
  cdxl220010282517572D

 29 34  0  0  1  0  0  0  0  0999 V2000
   -1.5289   -1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -1.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 13  1  0        0
  1 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  2  1  0        0
 18 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 19  1  0        0
  9 26  1  0        0
 10 27  1  6        0
 11 28  1  1        0
 14 29  2  0        0
M  END
>  <Reference Substance (en)>
(+)-Bicuculline

>  <Product number>
80371

>  <CAS number>
485-49-4

>  <Molecular formula>
C20H17NO6

>  <Molecular weight>
367.36

>  <Synonyms>
Bucuculline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adlumia sp.
Corydalis sp.
Dicentra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80371

>  <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2[C@@]1([H])[C@@]4([H])C(C=CC5=C6OCO5)=C6C(O4)=O

$$$$
C18H19NO4
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0008    0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 19 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  8 12  1  0        0
  9 13  1  0        0
  1 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
M  END
>  <Reference Substance (en)>
N-Caffeoyl O-methyltyramine

>  <Product number>
80376

>  <CAS number>
189307-47-9

>  <Molecular formula>
C18H19NO4

>  <Molecular weight>
313.35

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cuscuta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80376

>  <SMILES>
O=C(/C=C/C1=CC(O)=C(O)C=C1)NCCC2=CC=C(C=C2)OC

$$$$
C16H18O9
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -1.7821   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  1 23  1  1        0
  1  2  1  6        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  2  0        0
  4  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 10 13  1  0        0
  1 14  1  0        0
  1 18  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 11 19  1  0        0
 17 20  1  1        0
 16 21  1  6        0
 15 22  1  6        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  23  24  25
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.0000    0.8240
M  END
>  <Reference Substance (en)>
1-Caffeoylquinic acid

>  <Product number>
80377

>  <CAS number>
1241-87-8

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
1-O-Caffeoylquinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Cynara sp.
Ligusticum sp.
Prunus sp.
Solidago sp.
Xanthium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/1-caffeoylquinic-acid-80377

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@]2(C[C@@H](O)[C@@H](O)[C@H](O)C2)C(O)=O

$$$$
C20H21NO4
  cdxl220010282517572D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.4462   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -1.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  3 22  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 16 13  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Canadine

>  <Product number>
80378

>  <CAS number>
522-97-4

>  <Molecular formula>
C20H21NO4

>  <Molecular weight>
339.39

>  <Synonyms>
Tetrahydroberberine; Tetrahydroumbellatine; Xanthopuccine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80378

>  <SMILES>
COC1=C(CN(CCC2=C3C=C4C(OCO4)=C2)C3C5)C5=CC=C1OC

$$$$
C16H14O4
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.4991   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  4 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  6 17  1  0        0
  2 18  1  0        0
M  END
>  <Reference Substance (en)>
Cardamomin

>  <Product number>
80379

>  <CAS number>
19309-14-9

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
Alpinetin chalcone

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Amomum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80379

>  <SMILES>
O=C(/C=C/C1=CC=CC=C1)C2=C(O)C=C(O)C=C2OC

$$$$
C21H24N2O2
  cdxl220010282517572D

 27 31  0  0  1  0  0  0  0  0999 V2000
    0.9594    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -2.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    0.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    0.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    0.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -1.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 24 26  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  4  7  1  0        0
  6  8  1  0        0
  8  9  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 10  2  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  1 14  1  0        0
 14 15  1  6        0
  4 15  1  6        0
  1 16  1  1        0
 11 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 10  1  0        0
 17 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
  2 24  1  1        0
 24 25  2  0        0
M  END
>  <Reference Substance (en)>
Catharanthine

>  <Product number>
80380

>  <CAS number>
2468-21-5

>  <Molecular formula>
C21H24N2O2

>  <Molecular weight>
336.44

>  <Synonyms>
(+)-3,4-Didehydrocoronaridine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Tabernanthe sp.0

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80380

>  <SMILES>
[H][C@@]12C[C@@](C3=C(C(C=CC=C4)=C4N3)CC[N@@]5C2)(C(OC)=O)[C@@]5([H])C(CC)=C1

$$$$
C29H38O4
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -3.2304   -2.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -3.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    2.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    3.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0        0
 32 34  1  0        0
 23 32  1  0        0
  2  3  1  0        0
  2  5  1  0        0
  3  4  2  0        0
  4  7  1  0        0
  6  5  2  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 11  2  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 19  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 20  1  0        0
  4 18  1  0        0
  3  1  1  0        0
 19 20  1  0        0
 19 24  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
  2 25  2  0        0
 14 26  1  6        0
 10 27  1  1        0
 15 28  1  1        0
 19 29  1  1        0
 20 30  1  1        0
 23 31  1  1        0
M  END
>  <Reference Substance (en)>
Celastrol

>  <Product number>
80381

>  <CAS number>
34157-83-0 

>  <Molecular formula>
C29H38O4 

>  <Molecular weight>
450.62

>  <Synonyms>
Tripterin

>  <Class>
Isoprenoids

>  <Occurrence>
Catha sp.
Maytenus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80381

>  <SMILES>
OC1=C(C)C2=CC=C3[C@](CC[C@]4(C)[C@]3(C)CC[C@](CC5)(C)[C@@]4([H])C[C@]5(C)C(O)=O)(C)C2=CC1=O

$$$$
C15H10O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.1443    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Chrysin

>  <Product number>
80382

>  <CAS number>
480-40-0

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
5,7-Dihydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Aerva sp.
Eriodictyon sp.
Passiflora sp.
Pinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80382

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=CC=C3)=C1

$$$$
C20H26O7
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.8332    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -2.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -2.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    2.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  7  1  0        0
  6  4  1  0        0
  3  5  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  2  0        0
  8 12  1  1        0
 12 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 15 16  1  0        0
 15 17  2  0        0
 16 18  1  6        0
 16 19  1  0        0
 19 20  1  0        0
  9 21  1  1        0
 10 22  1  6        0
  6 23  1  0        0
  9 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 10  1  0        0
 25 27  2  0        0
 24 28  2  0        0
 23 29  1  0        0
M  END
>  <Reference Substance (en)>
Cnicin

>  <Product number>
80384

>  <CAS number>
24394-09-0

>  <Molecular formula>
C20H26O7

>  <Molecular weight>
378.42

>  <Class>
Isoprenoids

>  <Occurrence>
Cnicus sp.
Centaurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80384

>  <SMILES>
C/C1=C/CC/C(CO)=C\[C@]2([H])[C@]([H])(C(C(O2)=O)=C)[C@@H](OC(C([C@H](CO)O)=C)=O)C1

$$$$
C14H14O4
  cdxl220010282517572D

 18 20  0  0  1  0  0  0  0  0999 V2000
    0.3881   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
  9 14  2  0        0
 12 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Columbianetin

>  <Product number>
80385

>  <CAS number>
3804-70-4

>  <Molecular formula>
C14H14O4

>  <Molecular weight>
246.26

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Camylotropis sp.
Cnidium sp.
Corydalis sp.
Heracleum sp.
Notopterygium sp.
Phellodendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80385

>  <SMILES>
O=C(O1)C=CC2=C1C(C[C@@H](C(C)(C)O)O3)=C3C=C2

$$$$
C16H16O5
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
    0.3881   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
  9 14  2  0        0
 12 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 16 19  1  0        0
 19 20  2  0        0
 19 21  1  0        0
M  END
>  <Reference Substance (en)>
Columbianetin acetate

>  <Product number>
80386

>  <CAS number>
23180-65-6

>  <Molecular formula>
C16H16O5

>  <Molecular weight>
288.30

>  <Synonyms>
Acetylcolumbianetin; Libanoridin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Camptotheca sp.
Cnidium sp.
Murraya sp.
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80386

>  <SMILES>
O=C(O1)C=CC2=C1C(C[C@@H](C(C)(C)OC(C)=O)O3)=C3C=C2

$$$$
C27H22O18
  cdxl220010282517572D

 45 49  0  0  1  0  0  0  0  0999 V2000
   -4.2976    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    2.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    1.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -2.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124   -1.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -0.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -1.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -0.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -2.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -2.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -3.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    0.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  3  7  1  0        0
  6 13  1  0        0
  1 14  1  0        0
  2 15  1  0        0
 10 16  1  0        0
  9 17  1  0        0
  8 18  1  0        0
 12 19  1  0        0
  4 20  1  0        0
 19 21  1  0        0
 19 22  2  0        0
 20 23  2  0        0
 20 24  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 26 28  1  0        0
 27 31  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 29 21  1  6        0
 30 32  1  1        0
 31 33  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  2  0        0
 35 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 35  1  0        0
 39 42  1  0        0
 38 43  1  0        0
 40 44  1  0        0
 28 45  1  1        0
 26 25  1  6        0
M  END
>  <Reference Substance (en)>
Corilagin

>  <Product number>
80390

>  <CAS number>
23094-69-1

>  <Molecular formula>
C27H22O18

>  <Molecular weight>
634.46

>  <Class>
Tannins

>  <Occurrence>
Aleurites sp.
Arctostaphylos sp.
Euphorbia sp.
Excoecaria sp.
Geranium sp.
Mallotus sp.
Phyllanthus sp.
Punica sp.
Ricinus sp.
Sapium sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80390

>  <SMILES>
OC1=CC(C(OC2)=O)=C(C3=C(O)C(O)=C(O)C=C3C(O[C@@H]4[C@@H](O)[C@H]2O[C@H](OC(C5=CC(O)=C(O)C(O)=C5)=O)[C@H]4O)=O)C(O)=C1O

$$$$
C44H64O24
  cdxl220010282517572D

 68 71  0  0  1  0  0  0  0  0999 V2000
   -5.3585   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752    0.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575   -1.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -0.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536    1.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049   -1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7892   -1.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2160    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2160    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5054   -2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2201   -2.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9351   -3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9351   -4.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206   -5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -4.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -3.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6497   -3.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6496   -5.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206   -5.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771   -4.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328   -1.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9328    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5054    1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    2.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351    3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351    4.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919    5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    4.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    5.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6495    5.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    3.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298   -0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
  1 16  1  0        0
  1 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
 11 20  1  0        0
 15 21  1  0        0
 15 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 16 25  1  6        0
 23 26  1  6        0
 25 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 25  1  0        0
 26 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 26  1  0        0
 30 37  1  6        0
 37 38  1  0        0
 39 38  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 40 45  1  1        0
 41 46  1  6        0
 42 47  1  1        0
 43 48  1  6        0
 48 49  1  0        0
 29 50  1  1        0
 28 51  1  6        0
 27 52  1  1        0
 35 53  1  6        0
 53 54  1  0        0
 55 54  1  6        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 55  1  0        0
 59 61  1  6        0
 61 62  1  0        0
 58 63  1  1        0
 57 64  1  6        0
 56 65  1  1        0
 34 66  1  1        0
 33 67  1  6        0
 32 68  1  1        0
M  END
>  <Reference Substance (en)>
Crocin

>  <Product number>
80391

>  <CAS number>
42553-65-1 

>  <Molecular formula>
C44H64O24

>  <Molecular weight>
976.98

>  <Synonyms>
Crocetin bis(gentiobiosyl) ester; Crocetin digentiobioside; alpha-Crocin; Crocin 1; Crocin 4

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80391

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H
](O)[C@@H](CO)O4)O3)=O)\C

$$$$
C38H54O19
  cdxl220010282517572D

 57 59  0  0  1  0  0  0  0  0999 V2000
   -4.9983    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8583    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8583    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4288    0.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -1.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5747   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5747   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1455   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1455   -2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2892   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2891   -3.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602   -4.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312   -3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -3.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5724    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5724    1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450    2.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640    3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    4.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892    3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892    1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640    0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
  1 16  1  0        0
  1 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
 11 20  1  0        0
 15 21  1  0        0
 15 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 16 25  1  6        0
 23 26  1  6        0
 25 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 25  1  0        0
 26 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 26  1  0        0
 30 37  1  6        0
 37 38  1  0        0
 39 38  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 40 45  1  1        0
 41 46  1  6        0
 42 47  1  1        0
 43 48  1  6        0
 48 49  1  0        0
 29 50  1  1        0
 28 51  1  6        0
 27 52  1  1        0
 35 53  1  6        0
 53 54  1  0        0
 34 55  1  1        0
 33 56  1  6        0
 32 57  1  1        0
M  END
>  <Reference Substance (en)>
Crocin 2

>  <Product number>
80392

>  <CAS number>
55750-84-0

>  <Molecular formula>
C38H54O19

>  <Molecular weight>
814.84

>  <Synonyms>
Crocetin gentiobiosylglucosyl ester; Crocin 3; Tricrocin

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80392

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)\C

$$$$
C16H18O9
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -1.4532    0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    0.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    0.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
 16 23  1  0        0
  1  2  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  2  0        0
  4  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 10 13  1  0        0
  1 14  1  0        0
  1 18  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 14 19  1  1        0
 16 20  1  1        0
 18 21  1  6        0
 11 22  1  0        0
M  END
>  <Reference Substance (en)>
Cryptochlorogenic acid

>  <Product number>
80393

>  <CAS number>
905-99-7

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
4-Caffeoylquinic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Carum sp.
Coffea sp.
Cynara sp.
Ilex sp.
Marrubium sp.
Salvia sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80393

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]2[C@H](O)C[C@@](C[C@H]2O)(O)C(O)=O

$$$$
C11H14N2O
  cdxl220010282517572D

 14 16  0  0  1  0  0  0  0  0999 V2000
   -1.1271    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -0.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -1.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  7  1  0        0
  8  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  7  2  0        0
  9 13  2  0        0
  4 14  1  1        0
  2 14  1  1        0
M  END
>  <Reference Substance (en)>
Cytisine

>  <Product number>
80401

>  <CAS number>
485-35-8

>  <Molecular formula>
C11H14N2O

>  <Molecular weight>
190.25

>  <Synonyms>
Baptitoxin; Laburnin; Sophorine; Ulexine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Baptisia sp.
Chamaecytisus sp.
Cimicifuga sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Spartium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80401

>  <SMILES>
O=C1N2C[C@@H](C3)CNC[C@@H]3C2=CC=C1

$$$$
C16H27NO5
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.2051    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 16 22  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 17 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Heliotrine

>  <Product number>
80403

>  <CAS number>
303-33-3

>  <Molecular formula>
C16H27NO5

>  <Molecular weight>
313.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80403

>  <SMILES>
[H][C@@]12[C@@H](O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@@H](C)OC)=O

$$$$
C21H33NO7
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -1.3198    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    2.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    0.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -1.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  3  1  0        0
  1  9  1  1        0
  6 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
 16 19  1  0        0
 14 20  1  1        0
 15 21  1  1        0
  9 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 24 27  1  0        0
  2 28  1  1        0
M  END
>  <Reference Substance (en)>
Lasiocarpine

>  <Product number>
80412

>  <CAS number>
303-34-4

>  <Molecular formula>
C21H33NO7

>  <Molecular weight>
411.50

>  <Synonyms>
7-Angelyleuropine; Europine 7-angelate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80412

>  <SMILES>
O=C([C@@](C(C)(C)O)(O)[C@H](C)OC)OCC1=CCN2[C@@]1([H])[C@@H](OC(/C(C)=C\C)=O)CC2

$$$$
C38H44N2O6
  cdxl220010282517572D

 46 51  0  0  1  0  0  0  0  0999 V2000
    0.7387   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    2.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    0.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127    0.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -2.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0        0
 41 42  1  0        0
 43 44  1  0        0
 45 46  1  0        0
 26 39  1  0        0
 25 41  1  0        0
 35 43  1  0        0
 36 45  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  8  7  1  1        0
  1  9  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 10  2  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 11  1  0        0
 10  9  1  0        0
 13 16  1  0        0
 15 17  1  0        0
 18 17  1  6        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 23  1  0        0
 19 28  1  0        0
  8 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33  8  1  0        0
 29 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 30  1  0        0
 33 38  1  0        0
M  END
>  <Reference Substance (en)>
Dauricine

>  <Product number>
80419

>  <CAS number>
524-17-4

>  <Molecular formula>
C38H44N2O6

>  <Molecular weight>
624.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Menispermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80419

>  <SMILES>
OC1=C(OC2=CC=C(C[C@@H]3C(C=C(C(OC)=C4)OC)=C4CCN3C)C=C2)C=C(C[C@H]5N(C)CCC(C=C6OC)=C5C=C6OC)C=C1

$$$$
C36H58O12
  cdxl220010282517572D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -4.9760   -1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    0.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    2.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    1.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    1.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -0.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -3.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    2.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    3.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  2  0        0
 50 52  1  0        0
 42 50  1  1        0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  2  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 22  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 23  1  0        0
  6 18  1  6        0
 15 19  1  6        0
 11 20  1  1        0
  3  1  1  6        0
 22 21  1  6        0
 23 22  1  0        0
 22 27  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 25 28  1  6        0
  2 29  1  0        0
  2 30  1  0        0
  7 31  1  6        0
 14 32  1  1        0
 23 33  1  1        0
 24 34  1  0        0
 34 35  1  0        0
 24 36  1  6        0
  8 37  1  6        0
 28 38  1  0        0
  4 39  1  1        0
 31 40  1  0        0
 38 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 38  1  0        0
 38 46  1  6        0
 45 47  1  6        0
 43 48  1  6        0
 44 49  1  1        0
M  END
>  <Reference Substance (en)>
Deacylgymnemic acid

>  <Product number>
80420

>  <CAS number>
121686-42-8

>  <Molecular formula>
C36H58O12

>  <Molecular weight>
682.85

>  <Class>
Isoprenoids

>  <Occurrence>
Gymnema sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80420

>  <SMILES>
O[C@@H]1C(C)(C)C[C@]2([H])[C@]([C@@H](O)C[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]([C@@](CO)(C)[C@@H](O[C@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC6)([H])[C@@]46C)(CO)[C@H]1O

$$$$
C6H13NO4
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0687    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  1  7  1  1        0
  2  8  1  6        0
  3  9  1  1        0
  4 10  1  6        0
 10 11  1  0        0
M  END
>  <Reference Substance (en)>
1-Deoxynojirimycin

>  <Product number>
80421

>  <CAS number>
19130-96-2

>  <Molecular formula>
C6H13NO4

>  <Molecular weight>
163.17

>  <Synonyms>
5-Amino 1,5-dideoxyglucose; 2-Hydroxymethyl 3,4,5-piperidinetriol; Moranoline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80421

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)NC1

$$$$
C28H38O6
  cdxl220010282517572D

 39 44  0  0  1  0  0  0  0  0999 V2000
   -4.2109   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -1.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    0.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  6        0
 10 19  1  1        0
 13 20  1  1        0
  7 21  1  6        0
  8 21  1  6        0
  4 22  2  0        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 25 33  1  6        0
 26 34  1  6        0
 27 35  1  1        0
 31 36  2  0        0
 30 37  1  0        0
 37 38  1  0        0
 29 39  1  0        0
M  END
>  <Reference Substance (en)>
12-Deoxywithastramonolide

>  <Product number>
80422

>  <CAS number>
60124-17-6

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Synonyms>
Baimantuoluoside C aglycone; 27-Hydroxywithanolide B

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80422

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)[C@@]6([H])CC(C)=C(CO)C(O6)=O)[H])=O

$$$$
C25H24O12
  cdxl220010282517572D

 37 39  0  0  1  0  0  0  0  0999 V2000
    2.1838   -1.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898    3.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -3.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
  4 35  1  1        0
  2  1  1  1        0
  2  3  1  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  6  9  1  6        0
  7 10  1  6        0
  9 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 19 22  1  0        0
 10 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 24 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
 31 34  1  0        0
M  END
>  <Reference Substance (en)>
3,4-Dicaffeoylquinic acid

>  <Product number>
80425

>  <CAS number>
57378-72-0

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
4,5-Dicaffeoylquinic acid (CAS); Isochlorogenic acid C

>  <Class>
Phenylpropanes

>  <Occurrence>
Achyrocline sp.
Arctium sp.
Asarum sp.
Bidens sp.
Cichorium sp.
Coffea sp.
Echinacea sp.
Hedera sp.
Ilex sp.
Menyanthes sp.
Sorbus sp.
Tanacetum sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80425

>  <SMILES>
O[C@@H]1C[C@](C[C@@H](OC(/C=C/C2=CC=C(O)C(O)=C2)=O)[C@H]1OC(/C=C/C3=CC=C(O)C(O)=C3)=O)(O)C(O)=O

$$$$
C25H24O12
  cdxl220010282517572D

 37 39  0  0  1  0  0  0  0  0999 V2000
    1.8601   -1.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    1.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    2.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
  4 35  1  1        0
  2  1  1  1        0
  2  3  1  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  6  9  1  6        0
  7 10  1  6        0
  9 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 19 22  1  0        0
  1 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
 31 34  1  0        0
M  END
>  <Reference Substance (en)>
3,5-Dicaffeoylquinic acid

>  <Product number>
80426

>  <CAS number>
2450-53-5

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
Isochlorogenic acid A

>  <Class>
Phenylpropanes

>  <Occurrence>
Achyrocline sp.
Arctium sp.
Asarum sp.
Bidens sp.
Cichorium sp.
Coffea sp.
Echinacea sp.
Hedera sp.
Ilex sp.
Menyanthes sp.
Sorbus sp.
Tanacetum sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80426

>  <SMILES>
O[C@](C[C@H]1OC(/C=C/C2=CC=C(O)C(O)=C2)=O)(C[C@@H](OC(/C=C/C3=CC=C(O)C(O)=C3)=O)[C@H]1O)C(O)=O

$$$$
C25H24O12
  cdxl220010282517572D

 37 39  0  0  1  0  0  0  0  0999 V2000
    1.0755   -1.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -1.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -2.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -3.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -2.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
  4 35  1  1        0
  2  1  1  1        0
  2  3  1  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  6  9  1  6        0
  7 10  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 19 22  1  0        0
  1 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 23 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 29 33  1  0        0
 30 34  1  0        0
M  END
>  <Reference Substance (en)>
4,5-Dicaffeoylquinic acid

>  <Product number>
80427

>  <CAS number>
14534-61-3

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
3,4-Dicaffeoylquinic acid (CAS); Isochlorogenic acid B

>  <Class>
Phenylpropanes

>  <Occurrence>
Achyrocline sp.
Arctium sp.
Asarum sp.
Bidens sp.
Cichorium sp.
Coffea sp.
Echinacea sp.
Hedera sp.
Ilex sp.
Menyanthes sp.
Sorbus sp.
Tanacetum sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80427

>  <SMILES>
O[C@](C[C@H]1OC(/C=C/C2=CC(O)=C(O)C=C2)=O)(C[C@@H](O)[C@H]1OC(/C=C/C3=CC=C(O)C(O)=C3)=O)C(O)=O

$$$$
C20H19NO4
  cdxl220010282517572D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.4501   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  3 22  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  2  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 13 16  1  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Dihydroberberine

>  <Product number>
80429

>  <CAS number>
483-15-8

>  <Molecular formula>
C20H19NO4

>  <Molecular weight>
337.38

>  <Synonyms>
Dihydroumbellatine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Berberis sp.
Chelidonium sp.
Corydalis sp.
Mahonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80429

>  <SMILES>
COC1=C(CN(CCC2=C3C=C4C(OCO4)=C2)C3=C5)C5=CC=C1OC

$$$$
C15H12O6
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5020    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 11  2  0        0
  9 11  1  6        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  1        0
 14 20  1  0        0
  7 21  2  0        0
M  END
>  <Reference Substance (en)>
Dihydrokaempferol

>  <Product number>
80430

>  <CAS number>
480-20-6

>  <Molecular formula>
C15H12O6

>  <Molecular weight>
288.26

>  <Synonyms>
Aromadendrin; Katuranin; 3,4',5,7-Tetrahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Cassia sp.
Equisetum sp.
Ginkgo sp.
Larix sp.
Morus sp.
Origanum sp.
Pinus sp.
Salix sp.
Silybum sp.
Thuja sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80430

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC=C(O)C=C2)O3)=O)C3=C1

$$$$
C15H12O8
  cdxl220010282517572D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -2.4940   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -2.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 13 19  1  0        0
  8 20  1  1        0
  7 21  2  0        0
  3 22  1  0        0
  1 23  1  0        0
M  END
>  <Reference Substance (en)>
Dihydromyricetin

>  <Product number>
80431

>  <CAS number>
27200-12-0

>  <Molecular formula>
C15H12O8

>  <Molecular weight>
320.26

>  <Synonyms>
Ampelopsin; Ampeloptin; 3,3',4',5,5',7-Hexahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Ampelopsis sp.
Larix sp.
Mahonia sp.
Pinus sp.
Salix sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80431

>  <SMILES>
OC1=CC([C@@H]2[C@@H](O)C(C3=C(O2)C=C(O)C=C3O)=O)=CC(O)=C1O

$$$$
C30H48O3
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
    0.7547    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    0.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -2.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    1.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  2  0        0
 33 35  1  0        0
  2 33  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  1  7  1  1        0
  6  8  1  0        0
  6  9  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 12  1  0        0
 12 15  1  0        0
 14 13  1  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  2  0        0
 18 21  1  0        0
 19 27  1  0        0
 26 20  1  0        0
 20 21  1  0        0
 15 22  1  6        0
 14 23  1  1        0
 27 24  1  1        0
 11 25  1  4        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29  1  1  0        0
  1 26  1  0        0
 12 30  1  0        0
 12 31  1  0        0
 26 32  1  6        0
M  END
>  <Reference Substance (en)>
alpha,beta-Elemolic acid

>  <Product number>
80435

>  <CAS number>
-

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
alpha,beta-Elemadienolic acid; alpha,beta-Elemic acid; 3alpha,beta-Hydroxytirucallic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80435

>  <SMILES>
[H][C@@]1([C@]2(C)CCC3=C([C@]2(CC1)C)CC[C@@]4([H])C(C)(C)C(O)CC[C@@]43C)[C@H](CCC=C(C)C)C(O)=O

$$$$
C18H22O4
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -2.3907    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -0.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -1.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 13 16  1  6        0
 16 17  1  0        0
 14 18  1  6        0
 18 19  1  0        0
 15  7  1  0        0
  9 20  1  0        0
 13 21  1  0        0
 21  6  1  0        0
  2 22  1  0        0
M  END
>  <Reference Substance (en)>
Enterodiol

>  <Product number>
80436

>  <CAS number>
77756-22-0

>  <Molecular formula>
C18H22O4

>  <Molecular weight>
302.37

>  <Class>
Phenylpropanes

>  <Occurrence>
Linum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80436

>  <SMILES>
OC[C@H](CC1=CC=CC(O)=C1)[C@H](CO)CC2=CC(O)=CC=C2

$$$$
C18H18O4
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -0.4376    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    1.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  1  7  1  6        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 12 14  1  0        0
  2 15  1  1        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 18 22  1  0        0
M  END
>  <Reference Substance (en)>
Enterolactone

>  <Product number>
80437

>  <CAS number>
78473-71-9

>  <Molecular formula>
C18H18O4

>  <Molecular weight>
298.34

>  <Synonyms>
HPMF

>  <Class>
Phenylpropanes

>  <Occurrence>
Linum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80437

>  <SMILES>
O=C1OC[C@@H](CC2=CC(O)=CC=C2)[C@@H]1CC3=CC=CC(O)=C3

$$$$
C21H22O5
  cdxl220010282517572D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0383    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -1.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -1.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  2  4  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  6 10  1  0        0
  7 10  1  0        0
 20 12  1  0        0
 12 15  2  0        0
 14 13  2  0        0
 13 21  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 20 21  2  0        0
 17 22  2  0        0
 13 23  1  0        0
 23 11  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 20  1  0        0
M  END
>  <Reference Substance (en)>
Epoxybergamottin

>  <Product number>
80438

>  <CAS number>
206978-14-5

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Synonyms>
Bergamottin 6',7'-epoxide

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80438

>  <SMILES>
C/C(CCC(O1)C1(C)C)=C\COC2=C3C(OC(C=C3)=O)=CC4=C2C=CO4

$$$$
C35H39N5O5
  cdxl220010282517572D

 47 54  0  0  1  0  0  0  0  0999 V2000
   -2.9343    3.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    1.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    2.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687    0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -2.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -3.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -2.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  2  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 10 15  1  1        0
 13 16  1  1        0
 11 17  1  0        0
 16 18  1  0        0
 16 19  2  0        0
  3 20  1  0        0
 20 21  1  0        0
 21  7  2  0        0
 18 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 23 27  2  0        0
 24 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 25  1  0        0
 28 32  1  6        0
 32 33  1  0        0
 29 34  2  0        0
 30 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 31  1  0        0
 31 38  1  1        0
 25 39  1  6        0
 22 40  1  1        0
 40 41  1  0        0
 40 42  1  0        0
 33 43  2  0        0
 43 44  1  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 33  1  0        0
M  END
>  <Reference Substance (en)>
Ergocristine

>  <Product number>
80440

>  <CAS number>
511-08-0

>  <Molecular formula>
C35H39N5O5

>  <Molecular weight>
609.73

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Claviceps sp.
Secale sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80440

>  <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(C1=C[C@@H](C(N[C@@]5(C(C)C)C(N([C@@H](CC6=CC=CC=C6)C(N7[C@@]8([H])CCC7)=O)[C@@]8(O)O5)=O)=O)CN2C)=C43

$$$$
C15H12O6
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.4992   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    0.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 11  2  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 15 21  1  0        0
M  END
>  <Reference Substance (en)>
Eriodictyol 

>  <Product number>
80444

>  <CAS number>
4049-38-1

>  <Molecular formula>
C15H12O6

>  <Molecular weight>
288.26

>  <Synonyms>
Huazhongilexone; 3',4',5,7-Tetrahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Eriodictyon sp.
Kalmia sp.
Lycopus sp.
Mentha sp.
Phyllanthus sp.
Rhododendron sp.
Salix sp.
Sapium sp.
Silybum sp.
Thymus sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80444

>  <SMILES>
OC1=CC2=C(C(CC(C3=CC(O)=C(O)C=C3)O2)=O)C(O)=C1

$$$$
C55H86O24
  cdxl220010282517572D

 85 92  0  0  1  0  0  0  0  0999 V2000
   -4.4631   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    0.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -3.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6071   -3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -1.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3225   -2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059   -4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -4.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -4.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -3.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106   -5.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    1.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    2.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5128    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717    3.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436    3.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469   -0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    1.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745   -0.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -1.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682    2.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    3.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0362   -3.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  2  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 19 23  1  0        0
 23 24  1  0        0
 19 25  1  1        0
 18 26  1  1        0
 17 27  1  6        0
 13 28  1  1        0
 14 29  1  6        0
 10 30  1  1        0
  5 31  1  6        0
  6 32  1  6        0
  3 39  1  1        0
  2 33  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  2  0        0
 35 37  2  0        0
 35 38  1  0        0
 32 40  1  0        0
  7 41  1  1        0
 39 42  1  0        0
 42 43  1  0        0
 42 44  2  0        0
 20 45  1  6        0
  1 46  1  0        0
  1 47  1  0        0
 45 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 53 54  1  6        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 55  1  0        0
 51 61  1  6        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 62  1  0        0
 48 68  1  6        0
 59 69  1  6        0
 57 70  1  6        0
 64 71  1  6        0
 69 72  1  0        0
 58 73  1  1        0
 56 74  1  1        0
 52 75  1  1        0
 50 76  1  1        0
 62 77  1  1        0
 65 78  1  1        0
 63 79  1  1        0
 66 80  1  6        0
 80 81  1  0        0
 55 82  1  1        0
 37 83  1  0        0
 76 84  2  0        0
 76 85  1  0        0
M  END
>  <Reference Substance (en)>
Escin IA

>  <Product number>
80445

>  <CAS number>
123748-68-5

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin A

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80445

>  <SMILES>
OC[C@]1(C)[C@]2([H])CC[C@@]3(C)[C@]4(C)C[C@@H](O)[C@@]5(CO)[C@@H](OC(C)=O)[C@H](OC(/C(C)=C/C)=O)C(C)(C)C[C@@]5([H])C4=CC[C@]3([H])[C@@]2(C)CC[C@@H]1O[C@]6([H])O[C@H](C(O)=O)[C@@H](O[C@@]7([H])[C@H](O)
[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@H](O)[C@H]6O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8

$$$$
C55H86O24
  cdxl220010282517572D

 85 92  0  0  1  0  0  0  0  0999 V2000
   -4.6441   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    4.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    5.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -3.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -2.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -4.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -5.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -4.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 20 23  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 27 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 37  1  1        0
 31 38  1  1        0
 26 39  1  1        0
 32 40  1  1        0
 34 41  1  1        0
 35 42  1  6        0
 33 43  1  6        0
 29 44  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 46 51  1  1        0
 48 52  1  1        0
 45 53  1  1        0
 49 54  1  6        0
 47 55  1  6        0
 54 56  1  0        0
  1 57  1  0        0
  1 58  1  0        0
  2 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 60 62  2  0        0
 61 63  1  0        0
 61 64  2  0        0
 64 65  1  0        0
  3 66  1  1        0
  7 67  1  1        0
  9 68  1  1        0
 12 69  1  1        0
 17 70  1  1        0
 19 71  1  1        0
 19 72  1  0        0
 72 73  1  0        0
 66 74  1  0        0
 74 75  2  0        0
 74 76  1  0        0
  4 77  1  6        0
 77 78  1  0        0
  5 79  1  6        0
 11 80  1  6        0
 18 81  1  6        0
 39 82  2  0        0
 39 83  1  0        0
 42 84  1  0        0
 24 85  1  6        0
M  END
>  <Reference Substance (en)>
Escin IB

>  <Product number>
80446

>  <CAS number>
26339-90-2

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin B

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80446

>  <SMILES>
O[C@H]([C@H]1O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](C(O)=O)O[C@@]1([H])O[C@@H]4[C@](C)(CO)[C@]5([H])CC[C@@]6(C)[C@]7(C)C[C@@H]
(O)[C@@]8(CO)[C@@H](OC(C)=O)[C@H](OC(/C(C)=C\C)=O)C(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C9H6O4
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  1 12  1  0        0
  2 13  1  0        0
M  END
>  <Reference Substance (en)>
Esculetin

>  <Product number>
80449

>  <CAS number>
305-01-1

>  <Molecular formula>
C9H6O4

>  <Molecular weight>
178.14

>  <Synonyms>
Aesculetin; Cichorigenin; Cichoriin aglycone; 6,7-Dihydroxycoumarin; Esculetol; Esculin aglycone

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Capsicum sp.
Fraxinus sp.
Haplopappus sp.
Hydrophyllum sp.
Leucanthemum sp.
Olea sp.
Potentilla sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80449

>  <SMILES>
O=C1C=CC2=CC(O)=C(O)C=C2O1

$$$$
C23H24O12
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
   -2.8540    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    2.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
  1 32  1  0        0
  2 34  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  8 20  1  0        0
 20 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 24 28  1  6        0
 23 29  1  6        0
 22 30  1  1        0
 27 31  1  0        0
M  END
>  <Reference Substance (en)>
Eupalitin 3-galactoside

>  <Product number>
80450

>  <CAS number>
35399-32-7

>  <Molecular formula>
C23H24O12

>  <Molecular weight>
492.44

>  <Synonyms>
Betuletrin; 3,4',5-Trihydroxy 6,7-dimethoxyflavone 3-galactoside

>  <Class>
Flavonoids

>  <Occurrence>
Boerhaavia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80450

>  <SMILES>
OC1=C(C(OC)=CC2=C1C(C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=C(C4=CC=C(O)C=C4)O2)=O)OC

$$$$
C18H16O7
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.4332    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -2.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  5 20  1  0        0
  8 22  1  0        0
  9 24  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  1  4  2  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  8  9  1  0        0
  8 11  2  0        0
  9 10  2  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  2  0        0
 12 16  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 10 18  1  0        0
 14 19  2  0        0
 17  1  1  0        0
M  END
>  <Reference Substance (en)>
Eupatorin

>  <Product number>
80451

>  <CAS number>
855-96-9

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
3',5-Dihydroxy 4',6,7-trimethoxyflavone; 6-Methoxyluteolin 4',7-dimethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Baccharis sp.
Lippia sp.
Orthosiphon sp.
Salvia sp.
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80451

>  <SMILES>
OC1=C(C=CC(C2=CC(C3=C(O2)C=C(C(OC)=C3O)OC)=O)=C1)OC

$$$$
C37H40N2O6
  cdxl220010282517572D

 47 53  0  0  1  0  0  0  0  0999 V2000
   -4.9902    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    0.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 44 45  1  0        0
 46 47  1  0        0
  9 42  1  0        0
 17 44  1  0        0
 28 46  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  2 11  1  0        0
  8 12  1  0        0
  3 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 20 21  1  0        0
 20 23  1  0        0
 21 22  1  0        0
 22 25  1  0        0
 24 23  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 21 30  1  0        0
 27 31  1  0        0
 22 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
  7 31  1  0        0
 18 39  1  0        0
 36 39  1  0        0
 22 40  1  6        0
  3 41  1  1        0
M  END
>  <Reference Substance (en)>
Fangchinoline

>  <Product number>
80452

>  <CAS number>
436-77-1

>  <Molecular formula>
C37H40N2O6

>  <Molecular weight>
608.72

>  <Synonyms>
7-O-Demethyltetrandine; Frangchinoline; Limacine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80452

>  <SMILES>
CN1CCC2=C(C(OC(C(OC)=C3)=CC4=C3CCN(C)[C@@]4([H])CC5=CC=C6C=C5)=C(O)C(OC)=C2)[C@]1([H])CC7=CC=C(C(O6)=C7)OC

$$$$
C14H16O3
  cdxl220010282517572D

 17 19  0  0  1  0  0  0  0  0999 V2000
   -1.6241    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    2.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  4  7  1  1        0
  6  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
 11 12  2  0        0
  9 13  1  1        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  2  0        0
M  END
>  <Reference Substance (en)>
Fraxinellone

>  <Product number>
80453

>  <CAS number>
28808-62-0

>  <Molecular formula>
C14H16O3

>  <Molecular weight>
232.28

>  <Class>
Isoprenoids

>  <Occurrence>
Dictamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80453

>  <SMILES>
C[C@@]1([C@H](C2=COC=C2)O3)CCCC(C)=C1C3=O

$$$$
C38H44O8
  cdxl220010282517572D

 48 53  0  0  1  0  0  0  0  0999 V2000
   -1.7866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  2  0        0
 46 48  1  0        0
 37 46  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  2  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 14  9  1  0        0
 12 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
  1 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
  7 25  1  0        0
 11 26  2  0        0
 10 27  1  0        0
  1 28  1  4        0
 13 14  1  6        0
 17 29  2  0        0
 18 30  1  0        0
 13 31  1  0        0
 31 32  1  0        0
 32 30  1  0        0
 32 33  1  0        0
 32 34  1  0        0
 18 35  1  6        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 16 39  1  0        0
 31 40  1  1        0
 16 40  1  1        0
 31 41  1  0        0
 27 42  1  0        0
 42 43  2  0        0
 43 44  1  0        0
 43 45  1  0        0
M  END
>  <Reference Substance (en)>
R,S-Gambogic acid

>  <Product number>
80455

>  <CAS number>
-

>  <Molecular formula>
C38H44O8

>  <Molecular weight>
628.76

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80455

>  <SMILES>
CC(C)=CCCC1(C)C=CC2=C(O)C(C(C([C@]34[C@@]5(C/C=C(C)\C(O)=O)OC(C)(C)[C@]3([H])C6)=C[C@@]6([H])C5=O)=O)=C(O4)C(CC=C(C)C)=C2O1

$$$$
C23H24O6
  cdxl220010282517572D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.7145    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  2  9  1  0        0
  6 10  1  0        0
  4 11  1  0        0
 11 12  1  0        0
  8 12  2  0        0
 11 13  2  0        0
  1 14  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18  8  1  0        0
 18 19  1  0        0
 15 20  1  0        0
 10 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
  9 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 22 28  1  0        0
  3 29  1  0        0
M  END
>  <Reference Substance (en)>
Gartanin

>  <Product number>
80456

>  <CAS number>
33390-42-0

>  <Molecular formula>
C23H24O6

>  <Molecular weight>
396.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80456

>  <SMILES>
O=C1C2=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C2OC3=C1C(O)=CC=C3O

$$$$
C20H22N2O2
  cdxl220010282517572D

 28 33  0  0  1  0  0  0  0  0999 V2000
   -1.1109   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -0.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -1.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  6 12  1  0        0
 12  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  6  1  0        0
  1 10  1  1        0
 10 11  1  0        0
  4 12  1  0        0
 11  5  1  0        0
 11 13  1  1        0
 11  7  1  0        0
  6 14  1  6        0
  9 15  1  0        0
  7 16  1  0        0
 16 17  2  0        0
 12 18  1  6        0
 19 20  2  0        0
 20 21  1  0        0
 21 24  2  0        0
 23 22  2  0        0
 22 19  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
  4 26  1  1        0
  4 23  1  6        0
 26 27  2  0        0
  1 28  1  0        0
M  END
>  <Reference Substance (en)>
Gelsemine

>  <Product number>
80457

>  <CAS number>
509-15-9

>  <Molecular formula>
C20H22N2O2

>  <Molecular weight>
322.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Gelsemium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80457

>  <SMILES>
[H][C@@]12C[C@@]([C@]3(C4=CC=CC=C4N5)C5=O)([H])OCC1[C@]6([H])[C@@]3([H])[C@@]2(C=C)CN6C

$$$$
C11H14O5
  cdxl220010282517572D

 18 19  0  0  1  0  0  0  0  0999 V2000
   -1.6326    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    1.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    2.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -0.6149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0        0
 10 17  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  4 10  1  0        0
 10 11  2  0        0
  3 12  1  1        0
  6 13  1  1        0
  7 14  1  0        0
 14 15  1  0        0
  5 16  1  1        0
M  END
>  <Reference Substance (en)>
Genipin

>  <Product number>
80458

>  <CAS number>
6902-77-8

>  <Molecular formula>
C11H14O5

>  <Molecular weight>
226.23

>  <Class>
Isoprenoids

>  <Occurrence>
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80458

>  <SMILES>
O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC=C2CO)OC

$$$$
C16H22O10
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -0.4997   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    0.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    1.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    2.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    3.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    3.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -3.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -3.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0        0
 27 29  1  0        0
  4 27  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  3 10  1  1        0
  6 11  1  1        0
  7 12  1  0        0
 12 13  1  0        0
  5 14  1  1        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 15 21  1  6        0
 20 22  1  6        0
 18 23  1  6        0
 19 24  1  1        0
 17 25  1  1        0
 25 26  1  0        0
M  END
>  <Reference Substance (en)>
Geniposidic acid

>  <Product number>
80459

>  <CAS number>
27741-01-1

>  <Molecular formula>
C16H22O10

>  <Molecular weight>
374.35

>  <Class>
Isoprenoids

>  <Occurrence>
Eucommia sp.
Gardenia sp.
Lippia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80459

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C([C@@]1([H])CC=C2CO)C(O)=O

$$$$
C21H22O4
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5700   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -0.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  2  0        0
  6  7  2  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
  1 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 20 22  1  0        0
 10 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25  9  1  0        0
M  END
>  <Reference Substance (en)>
8-Geranyloxypsoralen

>  <Product number>
80460

>  <CAS number>
7437-55-0

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80460

>  <SMILES>
O=C1C=CC2=CC(C=CO3)=C3C(OC/C=C(C)/CCC=C(C)C)=C2O1

$$$$
C36H62O8
  cdxl220010282517572D

 48 52  0  0  1  0  0  0  0  0999 V2000
   -4.0676   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -2.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -2.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -3.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -3.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.9105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -3.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    0.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    3.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    3.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    1.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside C-K

>  <Product number>
80461

>  <CAS number>
39262-14-1

>  <Molecular formula>
C36H62O8

>  <Molecular weight>
622.89

>  <Synonyms>
Ginsenoside K; Protopanaxadiol 20-O-glucoside

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80461

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])[C@](CCC=C(C)C)(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C)C

$$$$
C48H76O19
  cdxl220010282517572D

 71 78  0  0  1  0  0  0  0  0999 V2000
   -4.4587   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    0.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -2.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -3.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -4.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -5.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -4.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -5.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -5.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -6.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -3.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -6.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    3.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    3.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    5.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    3.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    5.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    5.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    3.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    6.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    3.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    0.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 69 70  2  0        0
 69 71  1  0        0
 50 69  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  2  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  1 23  1  0        0
  1 24  1  0        0
  5 25  1  6        0
  6 26  1  6        0
 10 27  1  1        0
 13 28  1  1        0
 14 29  1  6        0
 17 30  1  6        0
 18 31  1  1        0
 19 32  1  0        0
 19 33  1  0        0
 20 34  1  6        0
 26 35  1  0        0
 26 36  2  0        0
 37 35  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  1        0
 41 44  1  1        0
 40 45  1  6        0
 42 46  1  6        0
 43 47  1  0        0
 34 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 52 54  1  1        0
 51 55  1  6        0
 53 56  1  6        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 57  1  0        0
 57 63  1  1        0
 60 64  1  1        0
 58 65  1  1        0
 61 66  1  6        0
 59 67  1  6        0
 66 68  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside Ro

>  <Product number>
80462

>  <CAS number>
34367-04-9

>  <Molecular formula>
C48H76O19

>  <Molecular weight>
957.12

>  <Synonyms>
Chikusetsusaponin V; Polysciasaponin P3

>  <Class>
Isoprenoids

>  <Occurrence>
Achyranthes sp.
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80462

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](OC6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)C(O)=O)C5(C)C)(C(O[C@@H]8O[C@H](CO)[C@@
H](O)[C@H](O)[C@H]8O)=O)[C@@]3([H])C1

$$$$
C20H20O4
  cdxl220010282517572D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -2.8194   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  2  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 12 15  1  1        0
 15 16  2  0        0
 15 20  1  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
  2 21  1  0        0
 18 22  1  0        0
 16 23  1  0        0
  2 24  1  0        0
M  END
>  <Reference Substance (en)>
Glabridin

>  <Product number>
80463

>  <CAS number>
59870-68-7 

>  <Molecular formula>
C20H20O4   

>  <Molecular weight>
324.38

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80463

>  <SMILES>
CC1(C)C=CC2=C3C(C[C@H](C4=C(O)C=C(O)C=C4)CO3)=CC=C2O1

$$$$
C22H28O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -4.1044    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    1.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    0.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
  7 31  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  2  0        0
  6  7  2  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
  1 11  1  0        0
  3 12  2  0        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  9  1  0        0
 14 16  1  6        0
 16 17  1  0        0
 16 18  1  0        0
 16 19  1  0        0
 20 18  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 23 27  1  1        0
 24 28  1  6        0
 22 29  1  6        0
 28 30  1  0        0
M  END
>  <Reference Substance (en)>
4'-O-beta-D-Glucosyl 5-O-methylvisamminol

>  <Product number>
80464

>  <CAS number>
84272-85-5

>  <Molecular formula>
C22H28O10

>  <Molecular weight>
452.46

>  <Synonyms>
5-O-Methylvisammioside; 5-O-Methylvisamminol beta-D-glucopyranoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Saposhnikovia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80464

>  <SMILES>
CC(OC1=CC2=C(C[C@@H](C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)(C)C)O2)C(OC)=C41)=CC4=O

$$$$
C11H14N2
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.2497   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  1  0        0
  1  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  1  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
M  END
>  <Reference Substance (en)>
Gramine

>  <Product number>
80465

>  <CAS number>
87-52-5

>  <Molecular formula>
C11H14N2

>  <Molecular weight>
174.25

>  <Synonyms>
3-(N,N-Dimethylaminomethyl)indole

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Arundo sp.
Hordeum sp.
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80465

>  <SMILES>
CN(C)CC1=CNC2=C1C=CC=C2

$$$$
C30H50O6
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -2.8987   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 17 29  1  1        0
 16 30  1  1        0
 18 31  1  1        0
 19 32  1  6        0
 20 33  1  1        0
 31 34  1  0        0
 21 35  1  0        0
 21 36  1  0        0
  3 37  1  0        0
  3 38  1  1        0
 37 39  1  0        0
M  END
>  <Reference Substance (en)>
Gymnemagenin

>  <Product number>
80466

>  <CAS number>
22467-07-8

>  <Molecular formula>
C30H50O6

>  <Molecular weight>
506.73

>  <Class>
Isoprenoids

>  <Occurrence>
Gymnema sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80466

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)C[C@H](O)[C@]5(CO)[C@@]4([H])CC(C)(C)[C@@H](O)[C@@H]5O)([H])[C@]1(C)CO

$$$$
C16H14O5
  cdxl220010282517572D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.3172   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  4 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
  1 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21  2  1  0        0
M  END
>  <Reference Substance (en)>
(+/-)-Heraclenin

>  <Product number>
80468

>  <CAS number>
35740-18-2

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
Imperatorin epoxide; Oxyimperatorin; Prangenin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80468

>  <SMILES>
O=C1C=CC2=CC3=C(OC=C3)C(OCC4C(C)(C)O4)=C2O1

$$$$
C10H15NO
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.7840    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  1  0        0
M  END
>  <Reference Substance (en)>
Hordenine

>  <Product number>
80469

>  <CAS number>
539-15-1

>  <Molecular formula>
C10H15NO

>  <Molecular weight>
165.24

>  <Synonyms>
Anhaline; p-Hydroxy N,N-dimethylphenethylamine; Peyocactine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Acacia sp.
Cannabis sp.
Flueggea sp.
Hordeum sp.
Lopophora sp.
Selenicereus sp.
Tamarindus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80469

>  <SMILES>
OC1=CC=C(CCN(C)C)C=C1

$$$$
C16H20N2O
  cdxl220010282517572D

 20 23  0  0  1  0  0  0  0  0999 V2000
   -2.1301    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -0.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
  5 15  1  1        0
  8 16  1  1        0
 16 17  2  0        0
  6 18  1  1        0
 13 19  2  0        0
 17 18  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Huperzine B

>  <Product number>
80470

>  <CAS number>
103548-82-9

>  <Molecular formula>
C16H20N2O

>  <Molecular weight>
256.35

>  <Synonyms>
Fordimine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Huperzia sp.
Lycopodium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80470

>  <SMILES>
[H][C@]12CCCN[C@@]13C(C=CC4=O)=C(N4)C[C@@H]2C=C(C)C3

$$$$
C17H11NO8
  cdxl220010282517572D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.4286    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.0605    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4282   -1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -2.0489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8709   -1.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 25 26  1  0        0
 11 19  1  0        0
  8 22  1  0        0
  3 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  2  0        0
  2 15  1  0        0
 13 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 14  1  0        0
M  CHG  2  22   1  24  -1
M  END
>  <Reference Substance (en)>
7-Hydroxyaristolochic acid I

>  <Product number>
80471

>  <CAS number>
79185-75-4

>  <Molecular formula>
C17H11NO8

>  <Molecular weight>
357.28

>  <Synonyms>
Aristolochic acid VIIa; 7-Hydroxyaristolochic acid A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80471

>  <SMILES>
OC1=CC=C2C(C=C(C(C2=C3C(OCO3)=C4)=C4C(O)=O)[N+]([O-])=O)=C1OC

$$$$
C6H6O7
  cdxl220010282517572D

 13 13  0  0  1  0  0  0  0  0999 V2000
   -0.7208   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -0.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  3  8  1  6        0
  2 11  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  2  7  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Hydroxycitric acid lactone

>  <Product number>
80473

>  <CAS number>
27750-13-6

>  <Molecular formula>
C6H6O7

>  <Molecular weight>
190.11

>  <Synonyms>
Garcinia acid lactone

>  <Class>
Organic acids & Esters

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80473

>  <SMILES>
O=C(C[C@@]1(O)C(O)=O)O[C@@H]1C(O)=O

$$$$
C6H13NO3
  cdxl220010282517572D

 10  9  0  0  1  0  0  0  0  0999 V2000
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  6  8  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  1  0        0
  3  5  1  1        0
  3  6  1  0        0
  6  7  1  6        0
M  END
>  <Reference Substance (en)>
4-Hydroxy L-isoleucine

>  <Product number>
80474

>  <CAS number>
781658-23-9

>  <Molecular formula>
C6H13NO3

>  <Molecular weight>
147.17

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80474

>  <SMILES>
CC(O)[C@@H]([C@H](N)C(O)=O)C

$$$$
C11H12N2O3
  cdxl220010282517572D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -1.0391    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582    1.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0        0
 15 17  1  0        0
 13 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  6  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  6        0
M  END
>  <Reference Substance (en)>
5-Hydroxy L-tryptophan

>  <Product number>
80477

>  <CAS number>
4350-09-8

>  <Molecular formula>
C11H12N2O3 

>  <Molecular weight>
220.23

>  <Synonyms>
L-5-HTP

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Griffonia sp.
Musa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80477

>  <SMILES>
OC1=CC(C(C[C@H](N)C(O)=O)=CN2)=C2C=C1

$$$$
C21H20O6
  cdxl220010282517572D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.4121    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -2.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
  4 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 12  1  0        0
 11  7  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  8 17  1  0        0
  7 18  1  0        0
 10 19  1  0        0
 13 20  2  0        0
 18 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
 14 25  1  0        0
 15  1  1  0        0
M  END
>  <Reference Substance (en)>
Icaritin

>  <Product number>
80478

>  <CAS number>
118525-40-9

>  <Molecular formula>
C21H20O6

>  <Molecular weight>
368.39

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80478

>  <SMILES>
OC1=C(CC=C(C)C)C2=C(C(C(O)=C(C3=CC=C(C=C3)OC)O2)=O)C(O)=C1

$$$$
C20H24ClNO4
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    3.1991    0.3139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -1.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  3 22  1  0        0
 17 24  1  0        0
 16 26  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  7  1  0        0
  6  2  1  0        0
  6  7  2  0        0
  6 18  1  0        0
  7  8  1  0        0
  8  9  1  0        0
 13  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  1  0        0
 13 18  2  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
  2 19  1  0        0
  9 20  1  6        0
 10 21  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Isocorydine hydrochloride

>  <Product number>
80479

>  <CAS number>
13552-72-2

>  <Molecular formula>
C20H23NO4 × HCl

>  <Molecular weight>
377.87

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Corydalis sp.
Dicentra sp.
Eschscholzia sp.
Mahonia sp.
Papaver sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80479

>  <SMILES>
OC1=C(C=CC2=C1C3=C4[C@](N(C)CCC4=CC(OC)=C3OC)([H])C2)OC.Cl

$$$$
C21H22O9
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -3.9368    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 11 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  2  1  0        0
 15 16  2  0        0
  8 17  1  0        0
  5 18  1  0        0
  1 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  1        0
 20 27  1  1        0
 21 28  1  6        0
 23 29  1  6        0
 27 30  1  0        0
 24 17  1  1        0
M  END
>  <Reference Substance (en)>
Isoliquiritin

>  <Product number>
80481

>  <CAS number>
5041-81-6

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
Isoliquiritoside; 2',4,4'-Trihydroxychalcone 4-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80481

>  <SMILES>
O=C(C1=C(O)C=C(O)C=C1)/C=C/C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2

$$$$
C22H28N2O4
  cdxl220010282517572D

 29 32  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 28 29  1  0        0
 10 26  1  0        0
 25 28  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  2  8  1  6        0
  7  9  1  0        0
 10 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  2  1  0        0
 14 15  1  1        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 14 18  1  6        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 16  1  0        0
  6 24  1  1        0
 24 10  1  0        0
 24 25  2  0        0
M  END
>  <Reference Substance (en)>
Isorhynchophylline

>  <Product number>
80483

>  <CAS number>
6859-01-4

>  <Molecular formula>
C22H28N2O4

>  <Molecular weight>
384.48

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80483

>  <SMILES>
[H][C@]12N(CC[C@]23C(C=CC=C4)=C4NC3=O)C[C@H](CC)[C@@H](/C(C(OC)=O)=C\OC)C1

$$$$
C20H30O4
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -0.5089   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    1.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  0        0
 17  1  1  0        0
  1  3  1  0        0
 16  2  1  0        0
 16  4  1  0        0
  3  5  2  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  8  9  1  6        0
  7  9  1  6        0
  9 10  1  0        0
  9 11  1  0        0
  2 12  1  1        0
 18 13  1  1        0
 17 14  1  6        0
  1 15  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
 19 22  1  6        0
 20 23  1  6        0
  3 24  1  0        0
 16 25  2  0        0
M  END
>  <Reference Substance (en)>
Lathyrol

>  <Product number>
80485

>  <CAS number>
34420-19-4

>  <Molecular formula>
C20H30O4

>  <Molecular weight>
334.46

>  <Class>
Isoprenoids

>  <Occurrence>
Euphorbia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80485

>  <SMILES>
CC1(C)[C@H]([C@H]1/C=C(C)\C([C@]23O)=O)CCC([C@H](O)[C@]2([C@@H](O)[C@@H](C)C3)[H])=C

$$$$
C21H22O4
  cdxl220010282517572D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.8480    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 12 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  7 11  2  0        0
 10 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 10  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 17 20  1  0        0
 17 21  1  0        0
 14 22  1  0        0
  3 23  1  0        0
M  END
>  <Reference Substance (en)>
Licochalcone A

>  <Product number>
80486

>  <CAS number>
58749-22-7

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80486

>  <SMILES>
O=C(/C=C/C1=C(C=C(O)C(C(C)(C)C=C)=C1)OC)C2=CC=C(O)C=C2

$$$$
C15H16O3
  cdxl220010282517572D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -0.0950   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    1.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0        0
  3  2  1  0        0
  2  1  1  0        0
  3  8  2  0        0
  3  7  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 10  4  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 11  1  0        0
  2 16  2  0        0
 13 17  1  0        0
  4 18  1  0        0
  9 19  1  1        0
M  END
>  <Reference Substance (en)>
Linderalactone

>  <Product number>
80488

>  <CAS number>
728-61-0

>  <Molecular formula>
C15H16O3

>  <Molecular weight>
244.29

>  <Class>
Isoprenoids

>  <Occurrence>
Lindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80488

>  <SMILES>
O=C1C(CC/C=C(C)\CC2=C3C(C)=CO2)=C[C@@]3([H])O1

$$$$
C15H16O4
  cdxl220010282517572D

 20 23  0  0  1  0  0  0  0  0999 V2000
   -0.0950   -1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -0.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0        0
  3  2  1  0        0
  2  1  1  0        0
  3  8  1  0        0
  3  7  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 10  4  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 11  1  0        0
  2 16  2  0        0
 13 17  1  0        0
  4 18  1  0        0
  9 19  1  1        0
  3 20  1  0        0
 20  8  1  1        0
M  END
>  <Reference Substance (en)>
Linderane

>  <Product number>
80489

>  <CAS number>
13476-25-0

>  <Molecular formula>
C15H16O4

>  <Molecular weight>
260.29

>  <Class>
Isoprenoids

>  <Occurrence>
Lindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80489

>  <SMILES>
O=C1C(CC/C=C(C)\CC2=C3C(C)=CO2)(O4)[C@H]4[C@@]3([H])O1

$$$$
C21H22O9
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -3.9349   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495    0.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    1.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  1        0
 20 27  1  1        0
 21 28  1  6        0
 23 29  1  6        0
 27 30  1  0        0
 24 17  1  1        0
M  END
>  <Reference Substance (en)>
Liquiritin

>  <Product number>
80490

>  <CAS number>
551-15-5

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
4',7-Dihydroxyflavanone 4'-glucoside; Liquiritoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80490

>  <SMILES>
O=C1C2=CC=C(O)C=C2O[C@H](C3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)C1

$$$$
C27H22O12
  cdxl220010282517572D

 39 42  0  0  1  0  0  0  0  0999 V2000
    0.2233   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    2.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    2.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    2.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207    0.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -0.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 37 38  2  0        0
 37 39  1  0        0
 12 34  1  1        0
 25 37  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4 19  1  0        0
 18  1  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 14 16  1  0        0
 16 17  2  0        0
 17  1  1  0        0
 18 19  2  0        0
  4 20  1  0        0
  7 21  1  0        0
  8 22  1  0        0
 19 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 18  1  0        0
 24 26  1  1        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 30 32  1  0        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Lithospermic acid

>  <Product number>
80491

>  <CAS number>
28831-65-4

>  <Molecular formula>
C27H22O12

>  <Molecular weight>
538.47

>  <Synonyms>
Lithospermic acid A

>  <Class>
Phenylpropanes

>  <Occurrence>
Anchusa sp.
Heliotropium sp.
Lithospermum sp.
Lycopus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80491

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C(O[C@@H]2C3=CC=C(O)C(O)=C3)=C1[C@@H]2C(O)=O)O[C@H](CC4=CC(O)=C(O)C=C4)C(O)=O

$$$$
C16H24O10
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -0.7443   -0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -1.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    0.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    3.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -3.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -3.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0        0
 27 29  1  0        0
  3 27  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  5  8  1  1        0
  6  9  1  1        0
  7 10  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  1        0
 12 15  1  1        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 10  1  0        0
 10 21  1  6        0
 20 22  1  6        0
 18 23  1  6        0
 19 24  1  1        0
 17 25  1  1        0
 25 26  1  0        0
M  END
>  <Reference Substance (en)>
Loganic acid

>  <Product number>
80492

>  <CAS number>
22255-40-9

>  <Molecular formula>
C16H24O10

>  <Molecular weight>
376.36

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.
Strychnos sp.
Vinca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80492

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C([C@]1(C[C@H](O)[C@@H]2C)[H])C(O)=O

$$$$
C20H24ClNO4
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -1.7660   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -1.6675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -2.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    0.4825    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  1 23  1  0        0
 16 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 12  1  0        0
  6  7  1  0        0
  7  8  1  0        0
 13  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 14  1  0        0
 12 13  2  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
  8 18  1  6        0
  9 19  1  0        0
 17 20  1  0        0
  4 21  1  0        0
  9 22  1  0        0
M  CHG  2   9   1  27  -1
M  END
>  <Reference Substance (en)>
Magnoflorine chloride

>  <Product number>
80493

>  <CAS number>
6681-18-1

>  <Molecular formula>
C20H24NO4Cl

>  <Molecular weight>
377.87

>  <Synonyms>
Corytuberine methochloride; Escholine chloride; Thalictrine chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Actaea sp.
Anamirta sp.
Aquilegia sp.
Aristolochia sp.
Berberis sp.
Caltha sp.
Caulophyllum sp.
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Helleborus sp.
Magnolia sp.
Mahonia sp.
Zant
hoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80493

>  <SMILES>
[H][C@]1([N+](C)(C)CC2)CC3=CC=C(C(O)=C3C4=C1C2=CC(OC)=C4O)OC.[Cl-]

$$$$
C14H14N2O5
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5486    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    1.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -1.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0        0
 16 18  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 11 16  1  0        0
 15 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  4        0
 12 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
M  END
>  <Reference Substance (en)>
N-Malonyl DL-tryptophan

>  <Product number>
80494

>  <CAS number>
-

>  <Molecular formula>
C14H14N2O5

>  <Molecular weight>
290.28

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ginkgo sp.
Glycine sp.
Solanum sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80494

>  <SMILES>
O=C(CC(O)=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O

$$$$
C23H24O6
  cdxl220010282517572D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.4968   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
  9 14  2  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
  2 24  1  0        0
  3 15  1  0        0
  1 16  1  0        0
 16 17  1  0        0
 17 18  2  0        0
  8 19  2  0        0
 14 20  1  0        0
 12 25  1  0        0
 13 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 18 26  1  0        0
 18 27  1  0        0
 23 28  1  0        0
 23 29  1  0        0
M  END
>  <Reference Substance (en)>
gamma-Mangostin

>  <Product number>
80496

>  <CAS number>
31271-07-5

>  <Molecular formula>
C23H24O6

>  <Molecular weight>
396.44

>  <Synonyms>
Demethylmangostin; Normangostin

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80496

>  <SMILES>
OC1=CC(OC2=CC(O)=C(CC=C(C)C)C(O)=C2C3=O)=C3C(CC=C(C)C)=C1O

$$$$
C20H22O6
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -1.7101   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    0.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  3 23  1  0        0
 11 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  8  9  1  0        0
 14 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  8  2  0        0
 10 13  1  0        0
  9 14  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 19 20  2  0        0
 16 21  1  6        0
 21  8  1  0        0
 15 22  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Matairesinol

>  <Product number>
80497

>  <CAS number>
580-72-3

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Arctium sp.
Arnica sp.
Callitris sp.
Oenanthe sp.
Picea sp.
Stellera sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80497

>  <SMILES>
OC1=C(C=C(C[C@@H]2[C@@H](CC3=CC(OC)=C(O)C=C3)COC2=O)C=C1)OC

$$$$
C60H102O29
  cdxl220010282517572D

 94102  0  0  1  0  0  0  0  0999 V2000
   -3.8907   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -3.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -4.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -2.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    2.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    4.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    3.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -2.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -3.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806   -3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806   -2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948   -2.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948   -4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803   -5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    2.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    4.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    0.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    2.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1807    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948    1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640   -1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640   -3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -4.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -3.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
  2 18  1  1        0
  3 19  1  0        0
  3 20  1  0        0
  5 21  1  6        0
  9 22  1  1        0
 10 23  1  1        0
 12 24  1  6        0
 14 25  1  6        0
 13 26  1  1        0
 17 27  1  0        0
 27 28  1  0        0
 27 29  1  6        0
 17 30  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 32 34  1  6        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 33 38  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  6        0
 44 45  1  0        0
 46 45  1  6        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 39 52  1  1        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 53  1  0        0
 53 59  1  6        0
 58 60  1  6        0
 57 61  1  1        0
 56 62  1  6        0
 55 63  1  1        0
 63 64  1  0        0
 40 65  1  6        0
 41 66  1  1        0
 47 67  1  1        0
 48 68  1  6        0
 49 69  1  1        0
 50 70  1  6        0
 70 71  1  0        0
 18 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 74 78  1  1        0
 78 79  1  0        0
 80 79  1  6        0
 80 81  1  0        0
 81 82  1  0        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 80  1  0        0
 81 86  1  1        0
 82 87  1  6        0
 83 88  1  1        0
 84 89  1  6        0
 89 90  1  0        0
 75 91  1  6        0
 76 92  1  1        0
 77 93  1  6        0
 72 94  1  6        0
M  END
>  <Reference Substance (en)>
Mogroside V

>  <Product number>
80498

>  <CAS number>
88901-36-4

>  <Molecular formula>
C60H102O29

>  <Molecular weight>
1287.46

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80498

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)[C@H](O)C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H](C(C)(C)
O)O[C@H]7[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O7

$$$$
C17H16O4
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 16 20  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  7 15  1  0        0
  8 16  1  0        0
 16 17  2  0        0
 13 18  1  0        0
 13 19  1  0        0
M  END
>  <Reference Substance (en)>
Mollugin

>  <Product number>
80499

>  <CAS number>
55481-88-4

>  <Molecular formula>
C17H16O4

>  <Molecular weight>
284.31

>  <Synonyms>
Rubimaillin

>  <Class>
Quinones

>  <Occurrence>
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80499

>  <SMILES>
OC1=C(C(OC)=O)C(C=CC(C)(C)O2)=C2C3=C1C=CC=C3

$$$$
C16H22O11
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.5599   -0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -0.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -2.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -3.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0        0
 28 30  1  0        0
  3 28  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  5  9  1  1        0
  6 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 12 15  1  6        0
  6 16  1  1        0
  8 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  8  1  0        0
 20 22  1  1        0
 18 23  1  1        0
  8 24  1  6        0
 21 25  1  6        0
 19 26  1  6        0
 23 27  1  0        0
M  END
>  <Reference Substance (en)>
Monotropein

>  <Product number>
80500

>  <CAS number>
5945-50-6

>  <Molecular formula>
C16H22O11

>  <Molecular weight>
390.34

>  <Class>
Isoprenoids

>  <Occurrence>
Galium sp.
Morinda sp.
Pirola sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80500

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C([C@@]1([H])C=C[C@]2(O)CO)C(O)=O

$$$$
C26H32O14
  cdxl220010282517572D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -1.8033    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    1.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -2.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388    0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    1.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 14 16  1  0        0
  2 17  1  0        0
  4 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 21 26  1  6        0
 20 27  1  1        0
 22 28  1  1        0
 25 29  1  0        0
 19 17  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 32 36  1  1        0
 30 37  1  1        0
 31 38  1  6        0
 33 39  1  6        0
 37 40  1  0        0
 34 15  1  6        0
M  END
>  <Reference Substance (en)>
Mulberroside A

>  <Product number>
80501

>  <CAS number>
102841-42-9

>  <Molecular formula>
C26H32O14

>  <Molecular weight>
568.53

>  <Class>
Phenylpropanes

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80501

>  <SMILES>
OC1=CC(O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC=C1/C=C/C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3

$$$$
C16H18O9
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -3.2093    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    1.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -1.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    1.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  6 23  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  6 18  1  1        0
  2 19  1  6        0
  3 20  1  1        0
 15 21  1  0        0
 16 22  1  0        0
M  END
>  <Reference Substance (en)>
Neochlorogenic acid

>  <Product number>
80504

>  <CAS number>
906-33-2

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
3-Caffeoylquinic acid (IUPAC); 5-Caffeoylquinic acid (CAS)

>  <Class>
Phenylpropanes

>  <Occurrence>
Carum sp.
Coffea sp.
Cynara sp.
Euphorbia sp.
Ilex sp.
Humulus sp.
Marsdenia sp.
Menyanthes sp.
Oenothera sp.
Pimpinella sp.
Plantago sp.
Punica sp.
Ricinus sp.
Salix sp.
Salvia sp.
Solidago sp.
Sorbu
s sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80504

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](C2)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O

$$$$
C25H28O16
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -1.7882   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -0.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    2.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    0.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    1.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -2.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
  2 16  1  0        0
  8 17  2  0        0
 14 18  1  0        0
 12 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 20 13  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 35 37  1  6        0
 33 38  1  6        0
 32 39  1  1        0
 34 40  1  1        0
 37 41  1  0        0
 31 15  1  6        0
M  END
>  <Reference Substance (en)>
Neomangiferin

>  <Product number>
80505

>  <CAS number>
64809-67-2

>  <Molecular formula>
C25H28O16

>  <Molecular weight>
584.49

>  <Class>
Phenylpropanes

>  <Occurrence>
Anemarrhena sp.
Gentiana sp.
Mangifera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80505

>  <SMILES>
OC1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C3C(OC(C=C(O)C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C5O)=C5C3=O)=C1

$$$$
C21H18ClNO4
  cdxl220010282517572D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.8709   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    0.6375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0021    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -1.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    0.8532    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 15 23  1  0        0
 14 25  1  0        0
 19  2  2  0        0
 18  1  2  0        0
  1  4  1  0        0
  3  2  1  0        0
  3  4  1  0        0
  3  7  2  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  8  2  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  2  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 10 17  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
M  CHG  2  10   1  27  -1
M  END
>  <Reference Substance (en)>
Nitidine chloride

>  <Product number>
80506

>  <CAS number>
13063-04-2

>  <Molecular formula>
C21H18NO4Cl

>  <Molecular weight>
383.83

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80506

>  <SMILES>
C[N+](C1=C2C=C(OCO3)C3=CC2=CC=C1C4=C5)=CC4=CC(OC)=C5OC.[Cl-]

$$$$
C28H34O9
  cdxl220010282517572D

 39 44  0  0  1  0  0  0  0  0999 V2000
   -2.1923    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 19  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 20  1  0        0
  3 25  2  0        0
  5 26  1  0        0
  5 27  1  0        0
  7 28  1  6        0
  2 29  1  6        0
  6 30  1  1        0
 10 31  1  6        0
  9 32  2  0        0
 15 33  1  1        0
 16 33  1  1        0
 17 34  2  0        0
 11 35  1  1        0
 14 36  1  6        0
 29 37  1  0        0
 37 38  2  0        0
 37 39  1  0        0
M  END
>  <Reference Substance (en)>
Nomilin

>  <Product number>
80507

>  <CAS number>
1063-77-0

>  <Molecular formula>
C28H34O9

>  <Molecular weight>
514.57

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80507

>  <SMILES>
O=C1C[C@H](OC(C)=O)[C@@]([C@]2([H])[C@]3(C)[C@]([C@H]4C(O[C@H]5C6=COC=C6)=O)(O4)[C@@]5(C)CC2)(C)[C@](CC3=O)([H])C(C)(C)O1

$$$$
C26H30O7
  cdxl220010282517572D

 35 40  0  0  1  0  0  0  0  0999 V2000
   -2.1941    1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -0.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -0.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 19  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 20  1  0        0
  3 25  2  0        0
  5 26  1  0        0
  5 27  1  0        0
  7 28  1  6        0
  6 29  1  1        0
 10 30  1  6        0
  9 31  2  0        0
 15 32  1  1        0
 16 32  1  1        0
 17 33  2  0        0
 11 34  1  1        0
 14 35  1  6        0
M  END
>  <Reference Substance (en)>
Obacunone

>  <Product number>
80509

>  <CAS number>
751-03-1

>  <Molecular formula>
C26H30O7

>  <Molecular weight>
454.52

>  <Synonyms>
Obacunoic acid 3,4-lactone; Tricoccin S3

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Dictamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80509

>  <SMILES>
O=C1C=C[C@@]([C@]2([H])[C@]3(C)[C@]([C@H]4C(O[C@H]5C6=COC=C6)=O)(O4)[C@@]5(C)CC2)(C)[C@](CC3=O)([H])C(C)(C)O1

$$$$
C15H22N2O2
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4437    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  6  1  0        0
 11 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  2  0        0
  6 19  1  6        0
 10 20  1  6        0
  5 21  1  6        0
  4 22  1  0        0
 11 23  1  1        0
M  CHG  2   4   1  22  -1
M  END
>  <Reference Substance (en)>
Oxysophocarpine

>  <Product number>
80511

>  <CAS number>
26904-64-3

>  <Molecular formula>
C15H22N2O2

>  <Molecular weight>
262.35

>  <Synonyms>
Sophocarpidine; Sophocarpine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80511

>  <SMILES>
O=C1C=CC[C@](N1C2)([H])[C@@]3([H])CCC[N+]4([O-])CCC[C@]2([H])[C@]43[H]

$$$$
C33H52O5
  cdxl220010282517572D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -3.1859   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -2.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -0.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    2.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0        0
 38 40  1  0        0
 18 38  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 21 23  1  0        0
 23 24  1  0        0
 23 25  1  0        0
 12 26  1  1        0
  5 27  1  1        0
  2 28  1  1        0
  3 29  1  0        0
  3 30  1  0        0
  4 31  1  6        0
 11 32  1  6        0
 17 33  1  6        0
 16 34  1  6        0
 28 35  1  0        0
 35 36  2  0        0
 35 37  1  0        0
M  END
>  <Reference Substance (en)>
Pachymic acid

>  <Product number>
80512

>  <CAS number>
29070-92-6

>  <Molecular formula>
C33H52O5

>  <Molecular weight>
528.78

>  <Synonyms>
Acetyltumulosic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Poria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80512

>  <SMILES>
C=C(C(C)C)CC[C@H]([C@@]1([H])[C@H](O)C[C@@]([C@]1(C)CC2)(C)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@@H](OC(C)=O)CC4)C(O)=O

$$$$
C21H24O10
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.1474   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    2.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  7 11  2  0        0
  2 12  1  0        0
  4 13  1  0        0
  6 14  1  0        0
 10 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 10  1  0        0
 17 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  1        0
 21 28  1  1        0
 22 29  1  6        0
 24 30  1  6        0
 28 31  1  0        0
 25 14  1  1        0
M  END
>  <Reference Substance (en)>
Phloridzin

>  <Product number>
80513

>  <CAS number>
60-81-1

>  <Molecular formula>
C21H24O10

>  <Molecular weight>
436.42

>  <Synonyms>
Floridzin; Phloretin 2'-glucoside; Phloridzosid; Phlorizin

>  <Class>
Flavonoids

>  <Occurrence>
Kalmia sp.
Malus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80513

>  <SMILES>
O=C(CCC1=CC=C(O)C=C1)C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C(O)C=C2O

$$$$
C41H62O13
  cdxl220010282517572D

 59 65  0  0  1  0  0  0  0  0999 V2000
   -0.9692    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    1.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    3.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    3.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -1.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836   -4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -3.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138   -2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138   -4.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -3.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
  2 18  1  6        0
  3 19  1  0        0
  3 20  1  0        0
  5 21  1  6        0
  9 22  1  1        0
 10 23  1  1        0
 12 24  2  0        0
 14 25  1  6        0
 16 26  1  6        0
 13 27  1  1        0
 17 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 28  1  0        0
 17 33  1  6        0
 28 34  1  1        0
 32 35  2  0        0
 30 36  1  0        0
 36 37  1  0        0
 36 38  1  0        0
 18 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 42 45  1  6        0
 43 46  1  1        0
 39 47  1  6        0
 44 48  1  6        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 50 55  1  1        0
 51 56  1  1        0
 52 57  1  6        0
 53 58  1  1        0
 49 59  1  1        0
M  END
>  <Reference Substance (en)>
Picfeltarraenin IA

>  <Product number>
80514

>  <CAS number>
97230-47-2

>  <Molecular formula>
C41H62O13

>  <Molecular weight>
762.92

>  <Class>
Isoprenoids

>  <Occurrence>
Picria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80514

>  <SMILES>
CC1(C)[C@H](O[C@]2([H])OC[C@@H](O)[C@H](O)[C@H]2O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)C(C[C@@]6(C)[C@@]5(C)C[C@@H](O)[C@]6([H])[C@@]7(C)OC(C(C)C)=CC7=O)=O

$$$$
C14H12O2
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4277    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -1.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  4 15  1  0        0
  2 16  1  0        0
M  END
>  <Reference Substance (en)>
Pinosylvin

>  <Product number>
80516

>  <CAS number>
22139-77-1

>  <Molecular formula>
C14H12O2

>  <Molecular weight>
212.25

>  <Synonyms>
trans-3,5-Dihydroxystilbene; (E)-3,5-Stilbenediol

>  <Class>
Phenylpropanes

>  <Occurrence>
Inula sp.
Pinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80516

>  <SMILES>
OC1=CC(O)=CC(/C=C/C2=CC=CC=C2)=C1

$$$$
C15H14O2
  cdxl220010282517572D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.4277    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  4 16  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
M  END
>  <Reference Substance (en)>
Pinosylvin monomethyl ether

>  <Product number>
80517

>  <CAS number>
35302-70-6

>  <Molecular formula>
C15H14O2

>  <Molecular weight>
226.28

>  <Synonyms>
(E)-3-Hydroxy 5-methoxystilbene; Pinosylvin 3-methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Pinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80517

>  <SMILES>
OC1=CC(/C=C/C2=CC=CC=C2)=CC(OC)=C1

$$$$
C57H92O28
  cdxl220010282517572D

 92101  0  0  1  0  0  0  0  0999 V2000
   -7.3195   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3195   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361   -2.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9017   -2.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -1.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -0.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6047   -3.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174   -2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0350   -0.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8421   -2.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7526   -1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4681   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1818   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1818   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4681   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4686    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1831    0.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8957   -0.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8957   -2.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690   -3.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508   -2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    2.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    3.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    2.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    1.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    3.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    3.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795    2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272    3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    2.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8957    1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 17 29  1  1        0
 18 30  1  1        0
 21 31  1  0        0
 21 32  1  0        0
  3 33  1  0        0
 33 34  1  0        0
  3 35  1  0        0
 30 36  2  0        0
 30 37  1  0        0
  1 38  1  1        0
 35 39  1  0        0
 23 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 40  1  0        0
 42 46  1  1        0
 46 47  1  0        0
 43 48  1  6        0
 44 49  1  1        0
 45 50  1  6        0
 40 51  1  6        0
 52 37  1  1        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 52  1  0        0
 57 58  1  6        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 55 65  1  1        0
 56 66  1  1        0
 59 67  1  1        0
 63 68  1  1        0
 62 69  1  6        0
 61 70  1  1        0
 60 71  1  1        0
 69 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 72 78  1  6        0
 77 79  1  6        0
 76 80  1  1        0
 75 81  1  6        0
 80 82  1  0        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 86  1  0        0
 86 82  1  0        0
 82 87  1  1        0
 83 88  1  1        0
 84 89  1  0        0
 84 90  1  6        0
 90 91  1  0        0
 16 92  1  6        0
M  END
>  <Reference Substance (en)>
Platycodin D

>  <Product number>
80518

>  <CAS number>
58479-68-8

>  <Molecular formula>
C57H92O28

>  <Molecular weight>
1225.34

>  <Class>
Isoprenoids

>  <Occurrence>
Platycodon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80518

>  <SMILES>
[H][C@]12C(CO)(CO)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]1(C)[C@](CC=C4[C@@]5(C)C[C@@H](O)[C@]6(C(O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O[C@]9(
[H])OC[C@@H](O)[C@H](O[C@@]%10([H])[C@H](O)[C@@](O)(CO)CO%10)[C@H]9O)[C@H](C)O8)=O)[C@@]4([H])CC(C)(C)CC6)([H])[C@@]5(C)CC2

$$$$
C20H20O5
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.1466   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    0.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -1.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  2  0        0
  4  7  1  0        0
  6  5  1  0        0
  5  2  2  0        0
  6  7  2  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
 15 18  1  0        0
  2 19  1  0        0
  4 20  1  0        0
  8 21  2  0        0
  3  1  1  0        0
  1 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
M  END
>  <Reference Substance (en)>
6-Prenylnaringenin

>  <Product number>
80520

>  <CAS number>
68682-01-9

>  <Molecular formula>
C20H20O5

>  <Molecular weight>
340.38

>  <Synonyms>
4',5,7-Trihydroxy 6-prenylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80520

>  <SMILES>
OC1=CC=C(C2CC(C3=C(O2)C=C(O)C(CC=C(C)C)=C3O)=O)C=C1

$$$$
C22H28O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -0.3835   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -2.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -2.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
  6 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  1  1  0        0
 15  5  1  0        0
 15  7  2  0        0
  5  6  2  0        0
  6 16  1  0        0
  8  7  1  0        0
 16  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  8  1  0        0
  1 12  1  0        0
 12 13  1  0        0
  3 14  2  0        0
  4 15  1  0        0
  8 16  2  0        0
 10 17  1  6        0
 17 18  1  0        0
 17 19  1  0        0
 17 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  1        0
 23 28  1  1        0
 22 29  1  6        0
 24 30  1  6        0
 27 31  1  0        0
 21 13  1  1        0
M  END
>  <Reference Substance (en)>
Prim-O-glucosylcimifugin

>  <Product number>
80521

>  <CAS number>
80681-45-4

>  <Molecular formula>
C22H28O11

>  <Molecular weight>
468.46

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Saposhnikovia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80521

>  <SMILES>
O=C1C=C(CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O2)OC3=CC4=C(C[C@@H](C(C)(C)O)O4)C(OC)=C13

$$$$
C51H84O22
  cdxl220010282517572D

 81 89  0  0  1  0  0  0  0  0999 V2000
    2.7681    2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    1.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    2.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    1.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    0.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    1.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2886    1.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172    2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -0.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -1.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300    0.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2886   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8588    2.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3902   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060   -2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060   -3.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3902   -3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -3.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -1.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -1.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896   -4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -2.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827    3.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    3.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886    2.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1272    3.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242    4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 14  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  1  1  0        0
  1 20  1  0        0
 20 17  1  0        0
  3 21  1  1        0
 10 22  1  6        0
 11 23  1  1        0
 14 24  1  1        0
 15 25  1  6        0
 17 26  1  6        0
 18 27  1  6        0
 20 28  1  6        0
  6 29  1  1        0
 21 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 33 36  1  6        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  1        0
 32 44  1  1        0
 44 45  1  0        0
 30 46  1  6        0
 35 47  1  6        0
 34 48  1  1        0
 37 49  1  1        0
 41 50  1  1        0
 40 51  1  6        0
 38 52  1  1        0
 47 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 53  1  0        0
 54 59  1  1        0
 55 60  1  1        0
 56 61  1  6        0
 57 62  1  1        0
 53 63  1  1        0
  1 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 68  1  0        0
 69 68  1  1        0
 66 70  1  1        0
 69 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 69  1  0        0
  1 76  1  6        0
 72 77  1  1        0
 77 78  1  0        0
 73 79  1  6        0
 74 80  1  1        0
 75 81  1  6        0
M  END
>  <Reference Substance (en)>
Protodioscin

>  <Product number>
80522

>  <CAS number>
55056-80-9

>  <Molecular formula>
C51H84O22

>  <Molecular weight>
1049.22

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Smilax sp.
Tribulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80522

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC3=CC[C@@]1([H])[C@@](C[C@@]7([H])
[C@]8([H])[C@H](C)[C@](CC[C@@H](C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)(O)O7)([H])[C@]8(C)CC2

$$$$
C23H28O8
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
    2.0909    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    0.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -1.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -0.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0        0
 29 30  2  0        0
 29 31  1  0        0
 12 27  1  0        0
 22 29  1  0        0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
 12 13  2  0        0
  6 14  1  1        0
 11 15  1  1        0
  7 16  1  1        0
 15 16  1  0        0
  8 17  2  0        0
 10 18  1  0        0
 10 19  1  6        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 14 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid B

>  <Product number>
80523

>  <CAS number>
82508-31-4

>  <Molecular formula>
C23H28O8

>  <Molecular weight>
432.47

>  <Synonyms>
O-Acetylpseudolaric acid C; Pseudolarix acid B

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80523

>  <SMILES>
O=C(C1=CC[C@@]2(C(O[C@@](/C=C/C=C(C)/C(O)=O)(C)[C@@H]3CC2)=O)[C@]3(OC(C)=O)CC1)OC

$$$$
C48H28O30
  cdxl220010282517572D

 78 88  0  0  1  0  0  0  0  0999 V2000
   -2.0949    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -1.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    3.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    3.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2383   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -2.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    3.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    3.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    4.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    5.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    4.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    2.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -2.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -3.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -5.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -5.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -5.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -5.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -3.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -1.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  3  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  4  1  0        0
  9 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 16 17  1  0        0
 15 18  1  0        0
 12 19  2  0        0
  6 20  1  0        0
  1 21  1  0        0
  7 22  2  0        0
 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 24 29  1  0        0
 25 30  1  0        0
 26 31  1  0        0
  5 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 32  1  0        0
 37 38  1  0        0
 36 39  1  0        0
 35 40  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 41  1  0        0
 33 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 46  1  0        0
 47 50  2  0        0
 28 51  1  0        0
 51 52  1  0        0
 52 41  1  0        0
 51 53  2  0        0
 42 54  1  0        0
 43 55  1  0        0
 44 56  1  4        0
 57 58  2  0        0
 58 59  1  0        0
 59 60  2  0        0
 60 61  1  0        0
 61 62  2  0        0
 62 57  1  0        0
 61 63  1  0        0
 63 64  2  0        0
 64 65  1  0        0
 65 66  2  0        0
 66 67  1  0        0
 67 68  2  0        0
 68 63  1  0        0
 58 69  1  0        0
 59 70  1  0        0
 60 71  1  0        0
 64 72  1  0        0
 65 73  1  0        0
 66 74  1  0        0
 54 75  1  0        0
 55 76  1  0        0
 75 62  1  0        0
 76 68  1  0        0
 75 77  2  0        0
 76 78  2  0        0
M  END
>  <Reference Substance (en)>
Punicalagin (A + B mixture)

>  <Product number>
80524

>  <CAS number>
65995-63-3

>  <Molecular formula>
C48H28O30

>  <Molecular weight>
1084.73

>  <Class>
Tannins

>  <Occurrence>
Punica sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80524

>  <SMILES>
OC1=C(O)C(C2=C(O)C(O)=C(O)C=C2C3=O)=C4OC(C5=C(O)C(O)=C(C6=C(C(OC[C@H]7OC(O)[C@H](OC8=O)C(OC(C9=C(C%10=C(O)C(O)=C(O)C=C%108)C(O)=C(O)C(O)=C9)=O)[C@@H]7O3)=O)C=C(O)C(O)=C6O)C%11=C5C4=C1C(O%11)=O)=O

$$$$
C22H28N2O4
  cdxl220010282517572D

 29 32  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574   -1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 28 29  1  0        0
 10 26  1  0        0
 25 28  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  2  8  1  6        0
  7  9  1  0        0
 10 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 14 13  1  1        0
 14  2  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 14 18  1  1        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 16  1  0        0
  6 24  1  1        0
 24 10  1  0        0
 24 25  2  0        0
 15 14  1  0        0
M  END
>  <Reference Substance (en)>
Rhynchophylline

>  <Product number>
80526

>  <CAS number>
76-66-4

>  <Molecular formula>
C22H28N2O4   

>  <Molecular weight>
384.48

>  <Synonyms>
Mitrinermine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80526

>  <SMILES>
[H][C@]12N(CC[C@]2(C(C=CC=C3)=C3N4)C4=O)C[C@H](CC)[C@@H](/C(C(OC)=O)=C\OC)C1

$$$$
C7H6O3
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.7172    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  6  8  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
M  END
>  <Reference Substance (en)>
Salicylic acid

>  <Product number>
80529

>  <CAS number>
69-72-7

>  <Molecular formula>
C7H6O3

>  <Molecular weight>
138.12

>  <Synonyms>
2-Hydroxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Acacia sp.
Aloe sp.
Ballota sp.
Betula sp.
Carex sp.
Carum sp.
Cheiranthus sp.
Cimicifuga sp.
Cinnamomum sp.
Coccinia sp.
Cornus sp.
Cyamopsis sp.
Dorema sp.
Filipendula sp.
Fragaria sp.
Galium sp.
Ga
ultheria sp.
Globularia sp.
Hyacinthus sp.
Laurus sp.
Melilotus sp.
Melissa sp.
Origanum sp.
Phyllanthus sp.
Piper sp.
Rosa sp.
Satureja sp.
Thymus sp.
Vaccinium sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80529

>  <SMILES>
OC1=C(C=CC=C1)C(O)=O

$$$$
C26H22O10
  cdxl220010282517572D

 36 38  0  0  1  0  0  0  0  0999 V2000
    3.1856   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    1.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -1.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 13 34  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  9 16  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 15 18  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 11 22  2  0        0
 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 26 29  1  0        0
 25 30  1  0        0
 19 31  1  0        0
  1 32  1  0        0
  2 33  1  0        0
M  END
>  <Reference Substance (en)>
Salvianolic acid A

>  <Product number>
80530

>  <CAS number>
96574-01-5

>  <Molecular formula>
C26H22O10

>  <Molecular weight>
494.46

>  <Synonyms>
Dan phenolic acid A

>  <Class>
Phenylpropanes

>  <Occurrence>
Anchusa sp.
Heliotropium sp.
Lithospermum sp.
Lycopus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80530

>  <SMILES>
OC1=C(O)C=CC(/C=C/C2=C(/C=C/C(O[C@H](CC3=CC(O)=C(O)C=C3)C(O)=O)=O)C=CC(O)=C2O)=C1

$$$$
C27H44O3
  cdxl220010282517572D

 36 41  0  0  1  0  0  0  0  0999 V2000
    2.0997    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -2.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  6        0
 11 35  1  1        0
 12 36  1  1        0
M  END
>  <Reference Substance (en)>
Sarsasapogenin

>  <Product number>
80531

>  <CAS number>
126-19-2

>  <Molecular formula>
C27H44O3

>  <Molecular weight>
416.65

>  <Synonyms>
Parigenin

>  <Class>
Isoprenoids

>  <Occurrence>
Anemarrhena sp.
Asparagus sp.
Cornus sp.
Smilax sp.
Yucca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80531

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@H](C)CO6)([H])C1

$$$$
C20H26O6
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -2.4960    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -2.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 20 23  1  0        0
  4 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  1  1        0
 10 11  1  0        0
  3 12  1  0        0
  9 13  1  0        0
  9 14  1  1        0
 14 15  1  0        0
 13 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Secoisolariciresinol

>  <Product number>
80532

>  <CAS number>
145265-02-7

>  <Molecular formula>
C20H26O6

>  <Molecular weight>
362.42

>  <Class>
Phenylpropanes

>  <Occurrence>
Larix sp.
Laurus sp.
Linum sp.
Oenanthe sp.
Picea sp.
Taxus sp.
Urtica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80532

>  <SMILES>
OC[C@H]([C@@H](CO)CC1=CC=C(O)C(OC)=C1)CC2=CC(OC)=C(O)C=C2

$$$$
C33H48O15
  cdxl220010282517572D

 49 52  0  0  1  0  0  0  0  0999 V2000
    0.3552    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    4.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    2.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171    3.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    2.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -3.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -4.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    4.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  1  0        0
 48 49  1  0        0
  5 46  1  0        0
 30 48  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
  9  8  1  6        0
  9 10  1  0        0
 10 11  1  0        0
 12 11  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 14 18  1  1        0
 18 19  1  0        0
 15 20  1  6        0
 16 21  1  1        0
 17 22  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
  9 24  1  0        0
 29 32  1  0        0
 23 33  1  0        0
 34 33  1  6        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 35 40  1  1        0
 36 41  1  6        0
 37 42  1  1        0
 38 43  1  6        0
 43 44  1  0        0
 24 45  1  6        0
M  END
>  <Reference Substance (en)>
Secoisolariciresinol diglucoside

>  <Product number>
80533

>  <CAS number>
158932-33-3

>  <Molecular formula>
C32H46O16

>  <Molecular weight>
686.71

>  <Synonyms>
SDG

>  <Class>
Phenylpropanes

>  <Occurrence>
Cucurbita sp.
Helianthus sp.
Linum sp.
Sesamum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80533

>  <SMILES>
OC(C=CC(C[C@H]([C@](CC1=CC=C(O)C(OC)=C1)([H])CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)C2)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C4)=C4OC

$$$$
C42H40O19
  cdxl220010282517572D

 63 70  0  0  1  0  0  0  0  0999 V2000
   -2.1910    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    2.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    2.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    2.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -2.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -4.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -2.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -4.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -5.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    4.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    2.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    4.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    5.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 61 62  2  0        0
 61 63  1  0        0
 21 61  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 24  1  0        0
 15 17  1  0        0
 23 16  1  0        0
 16 18  1  0        0
  7 15  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  4 29  1  0        0
  8 30  2  0        0
 14 31  1  0        0
 19 32  1  0        0
 16 33  2  0        0
 28 34  1  0        0
  7 35  1  6        0
 15 36  1  6        0
  2 37  1  0        0
 37 38  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 43 45  1  6        0
 41 46  1  6        0
 40 47  1  1        0
 42 48  1  1        0
 45 49  1  0        0
 39 34  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 54 56  1  6        0
 52 57  1  6        0
 51 58  1  1        0
 53 59  1  1        0
 56 60  1  0        0
 50 31  1  6        0
M  END
>  <Reference Substance (en)>
Sennoside C

>  <Product number>
80534

>  <CAS number>
37271-16-2

>  <Molecular formula>
C42H40O19

>  <Molecular weight>
848.77

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80534

>  <SMILES>
OC1=C2C([C@@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C4=O)([H])C(C=CC=C7O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C7C2=O)=CC(CO)=C1

$$$$
C45H74O17
  cdxl220010282517572D

 71 79  0  0  1  0  0  0  0  0999 V2000
    4.9584    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    4.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    2.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    3.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    2.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    1.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    0.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952    1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    2.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.4117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    0.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952    0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    2.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132   -2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -3.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -3.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -2.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -4.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  6        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  6        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 45 49  1  1        0
 38 50  1  1        0
 50 51  1  0        0
 36 52  1  6        0
 41 53  1  6        0
 40 54  1  1        0
 43 55  1  1        0
 47 56  1  1        0
 46 57  1  6        0
 44 58  1  1        0
 53 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 60 65  1  1        0
 61 66  1  6        0
 62 67  1  1        0
 63 68  1  6        0
 59 69  1  1        0
 12 70  1  1        0
 68 71  1  0        0
M  END
>  <Reference Substance (en)>
Shatavarin IV

>  <Product number>
80536

>  <CAS number>
84633-34-1

>  <Molecular formula>
C45H74O17

>  <Molecular weight>
887.08

>  <Synonyms>
Asparanin B; Curillin H

>  <Class>
Isoprenoids

>  <Occurrence>
Asparagus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80536

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C[C@@]3([H])CC[C@@]1([H])[C@@](C[
C@@](O7)([H])[C@]8([H])[C@H](C)[C@]97CC[C@H](C)CO9)([H])[C@]8(C)CC2

$$$$
C35H60O6
  cdxl220010282517572D

 46 50  0  0  1  0  0  0  0  0999 V2000
   -2.4702   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -1.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    1.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -1.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -2.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
  9 17  1  6        0
 10 18  1  1        0
 14 19  1  6        0
 13 20  1  1        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 23 25  1  6        0
 24 26  1  0        0
 24 27  1  6        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  1        0
 30 31  1  0        0
 29 32  1  0        0
 32 33  1  0        0
 32 34  1  0        0
 15 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 37 41  1  1        0
 41 42  1  0        0
 38 43  1  6        0
 39 44  1  1        0
 40 45  1  6        0
 35 46  1  6        0
M  END
>  <Reference Substance (en)>
beta-Sitosterol D-glucoside

>  <Product number>
80538

>  <CAS number>
474-58-8

>  <Molecular formula>
C35H60O6

>  <Molecular weight>
576.86

>  <Synonyms>
Coriandrinol; Daucosterin; beta-Daucosterol; Eleutheroside A

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.
Gossypium sp.
Serenoa sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80538

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)CC[C@H](C(C)C)CC)[H]

$$$$
C15H22N2O
  cdxl220010282517572D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  6  1  0        0
 11 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  2  0        0
  6 19  1  6        0
  5 20  1  6        0
 10 21  1  6        0
 11 22  1  1        0
M  END
>  <Reference Substance (en)>
Sophocarpine

>  <Product number>
80539

>  <CAS number>
6483-15-4

>  <Molecular formula>
C15H22N2O

>  <Molecular weight>
246.35

>  <Synonyms>
13,14-Didehydromatrine

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80539

>  <SMILES>
O=C1C=CC[C@](N1C2)([H])[C@@]3([H])CCCN4CCC[C@]2([H])[C@]43[H]

$$$$
C15H24N2O
  cdxl220010282517572D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  6  1  0        0
 11 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  2  0        0
  5 20  1  6        0
 10 21  1  6        0
  6 19  1  1        0
 11 22  1  1        0
M  END
>  <Reference Substance (en)>
Sophoridine

>  <Product number>
80540

>  <CAS number>
6882-68-4

>  <Molecular formula>
C15H24N2O

>  <Molecular weight>
248.36

>  <Synonyms>
Dihydro 5-episophocarpine; 5-Epidihydrosophocarpine; 5beta-Matridin 15-one

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80540

>  <SMILES>
O=C1CCC[C@](N1C2)([H])[C@@]3([H])CCCN4CCC[C@@]2([H])[C@]43[H]

$$$$
C21H25ClN2O2
  cdxl220010282517572D

 27 30  0  0  1  0  0  0  0  0999 V2000
    2.1381   -0.7836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -0.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 12 26  1  0        0
  6  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  1  0        0
  4 12  1  0        0
 12 13  2  0        0
  6 14  1  6        0
  7 15  1  6        0
 15 16  1  0        0
  2 17  1  6        0
 17 18  2  0        0
 18 19  1  0        0
 19  3  1  0        0
 17 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 11 24  1  0        0
 24 25  1  0        0
 25  2  1  0        0
M  END
>  <Reference Substance (en)>
Tabersonine hydrochloride

>  <Product number>
80541

>  <CAS number>
29479-00-3

>  <Molecular formula>
C21H24N2O2 × HCl

>  <Molecular weight>
372.90

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsonia sp. 
Vinca sp.
Voacanga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80541

>  <SMILES>
O=C(C1=C2[C@]3(C(C=CC=C4)=C4N2)[C@]5([H])[C@](C=CCN5CC3)(CC)C1)OC.Cl

$$$$
C32H52O2
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -1.7989   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -1.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 13 28  1  1        0
 14 29  1  6        0
 17 30  1  6        0
 18 31  1  1        0
 22 32  1  6        0
 21 33  2  0        0
  3 34  1  0        0
  3 35  1  0        0
 23 36  1  0        0
 36 37  1  0        0
 36 38  2  0        0
M  END
>  <Reference Substance (en)>
Taraxasterol acetate

>  <Product number>
80542

>  <CAS number>
6426-43-3

>  <Molecular formula>
C32H52O2

>  <Molecular weight>
468.77

>  <Synonyms>
Isolactucerol acetate; Pyrethrol acetate; Saussurol acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Arctium sp.
Cirsium sp.
Inula sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80542

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](OC(C)=O)CC[C@]1(C)[C@](CC[C@@]3([H])[C@@]4(C)CC[C@](CC5)(C)[C@]3([H])[C@H](C)C5=C)([H])[C@@]4(C)CC2

$$$$
C22H22O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
    2.1555   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -2.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    3.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    0.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
  9 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 12  1  0        0
 11  7  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 14  1  1  0        0
  8 17  1  0        0
 18 17  1  6        0
 10 19  1  0        0
 13 20  2  0        0
  4 21  1  0        0
 18 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 18  1  0        0
 24 27  1  1        0
 22 28  1  1        0
 25 29  1  6        0
 23 30  1  6        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Tectoridin

>  <Product number>
80543

>  <CAS number>
611-40-5

>  <Molecular formula>
C22H22O11

>  <Molecular weight>
462.41

>  <Synonyms>
Shekanin; Tectorigenin 7-glucoside; 4',5,7-Trihydroxy 6-methoxyisoflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Iris sp.
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80543

>  <SMILES>
OC1=C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC3=C1C(C(C4=CC=C(O)C=C4)=CO3)=O)OC

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.0841   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -1.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -1.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -1.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    1.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  9 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 12  1  0        0
 11  7  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 14  1  1  0        0
 10 17  1  0        0
 13 18  2  0        0
  4 19  1  0        0
  8 20  1  0        0
M  END
>  <Reference Substance (en)>
Tectorigenin

>  <Product number>
80544

>  <CAS number>
548-77-6

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
Tectrigenin; 4',5,7-Trihydroxy 6-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Iris sp.
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80544

>  <SMILES>
OC1=C(C(O)=CC2=C1C(C(C3=CC=C(O)C=C3)=CO2)=O)OC

$$$$
C39H64O13
  cdxl220010282517572D

 60 67  0  0  1  0  0  0  0  0999 V2000
    4.2248    3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    2.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    2.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    3.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    1.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -0.4117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -3.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -3.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -2.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447   -4.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  6        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  1        0
 38 43  1  1        0
 43 44  1  0        0
 36 45  1  6        0
 41 46  1  6        0
 40 47  1  1        0
 46 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 49 54  1  1        0
 50 55  1  6        0
 51 56  1  1        0
 52 57  1  6        0
 48 58  1  1        0
 12 59  1  1        0
 57 60  1  0        0
M  END
>  <Reference Substance (en)>
Timosaponin A III

>  <Product number>
80545

>  <CAS number>
41059-79-4

>  <Molecular formula>
C39H64O13

>  <Molecular weight>
740.93

>  <Synonyms>
Anemarsaponin A 3; Filiferin B; Xilingsaponin A; Zhi-mu saponin

>  <Class>
Isoprenoids

>  <Occurrence>
Anemarrhena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80545

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C[C@@]3([H])CC[C@@]1([H])[C@@](C[C@@](O6)([H])[C@]7([H])[C@H](C)[C@]86CC[C@H](C)
CO8)([H])[C@]7(C)CC2

$$$$
C55H90O25
  cdxl220010282517572D

 91101  0  0  1  0  0  0  0  0999 V2000
    6.3871    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995    2.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816    1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    1.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239    3.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    1.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -0.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -3.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -3.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -1.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -3.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0954    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0954   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5239   -0.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5239    1.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955    2.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    3.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    2.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    4.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  6        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  1        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 45 49  1  6        0
 38 50  1  1        0
 50 51  1  0        0
 36 52  1  6        0
 41 53  1  6        0
 40 54  1  1        0
 43 55  1  1        0
 47 56  1  6        0
 46 57  1  1        0
 44 58  1  1        0
 53 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 60 65  1  1        0
 61 66  1  1        0
 62 67  1  6        0
 63 68  1  1        0
 59 69  1  1        0
 12 70  1  6        0
 56 71  1  0        0
 49 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 75 78  1  1        0
 74 79  1  6        0
 73 80  1  1        0
 72 81  1  1        0
 58 82  1  0        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 86  1  0        0
 86 87  1  0        0
 87 82  1  0        0
 82 88  1  6        0
 87 89  1  6        0
 86 90  1  1        0
 85 91  1  6        0
M  END
>  <Reference Substance (en)>
Tribulosin

>  <Product number>
80546

>  <CAS number>
79974-46-2

>  <Molecular formula>
C55H90O25

>  <Molecular weight>
1151.31

>  <Class>
Isoprenoids

>  <Occurrence>
Tribulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80546

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@H](O[C@@]5([H])[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)CO7)[C@H](O)[C@@H](CO)O5)[C@H](O)[C@H]4O[C@@]8
([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)C[C@]3([H])CC[C@@]1([H])[C@@](C[C@@](O9)([H])[C@]%10([H])[C@H](C)[C@]%119CC[C@H](C)CO%11)([H])[C@]%10(C)CC2

$$$$
C22H22O10
  cdxl220010282517572D

 34 39  0  0  1  0  0  0  0  0999 V2000
   -1.2510    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    0.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -1.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614    1.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    2.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -2.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  5  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  6  1  0        0
  5  6  1  0        0
  5 10  2  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  8 11  1  0        0
  1 12  1  6        0
  2 13  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 16 20  1  1        0
 14 21  1  1        0
 15 22  1  6        0
 17 23  1  6        0
 21 24  1  0        0
 18 11  1  1        0
  1 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27  2  1  0        0
 26 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 27  1  0        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 30  1  0        0
M  END
>  <Reference Substance (en)>
Trifolirhizin

>  <Product number>
80547

>  <CAS number>
6807-83-6

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.41

>  <Synonyms>
(-)-Maackiain 3-O-glucoside; Sophojaponicin B1

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Ononis sp.
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80547

>  <SMILES>
[H][C@@]1(OC2=C3C=C4C(OCO4)=C2)[C@@]3([H])COC5=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=C15

$$$$
C7H8ClNO2
  cdxl220010282517572D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.3756    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.0050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3360    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    0.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    1.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.8318    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  1  8  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
M  CHG  2   5   1  11  -1
M  END
>  <Reference Substance (en)>
Trigonelline chloride

>  <Product number>
80548

>  <CAS number>
6138-41-6

>  <Molecular formula>
C7H8NO2Cl

>  <Molecular weight>
173.60

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cannabis sp.
Coffea sp.
Dictamnus sp.
Hevea sp.
Ilex sp.
Phaseolus sp.
Strophanthus sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80548

>  <SMILES>
C[N+]1=CC(C(O)=O)=CC=C1.[Cl-]

$$$$
C63H98O29
  cdxl220010282517572D

104114  0  0  1  0  0  0  0  0999 V2000
   -3.3355    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    3.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    2.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    2.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    2.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -2.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7911   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067   -3.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -4.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -2.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843   -1.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -3.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -4.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -3.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -1.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -3.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067   -3.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -2.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584   -4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -5.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -4.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -4.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -5.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -3.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 21 23  1  1        0
 21 24  1  6        0
 14 25  1  6        0
 10 26  1  1        0
  5 27  1  1        0
  1 28  1  1        0
  2 29  1  1        0
  3 30  1  6        0
  6 31  1  6        0
 30 32  1  0        0
  3 33  1  1        0
  9 34  1  6        0
 17 35  1  1        0
 18 36  1  1        0
 36 37  1  0        0
 36 38  2  0        0
 29 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 41 45  1  1        0
 45 46  1  0        0
 42 47  1  6        0
 44 48  1  0        0
 48 49  1  0        0
 39 50  1  6        0
 49 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 49  1  0        0
 53 56  1  0        0
 43 57  1  1        0
 52 58  1  6        0
 51 59  1  1        0
 49 60  1  1        0
 37 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 62 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 68  1  0        0
 64 74  1  6        0
 63 75  1  6        0
 73 76  1  6        0
 72 77  1  6        0
 77 78  1  0        0
 78 79  1  0        0
 79 80  1  0        0
 80 81  1  0        0
 81 82  1  0        0
 82 83  1  0        0
 83 78  1  0        0
 79 84  1  1        0
 80 85  1  6        0
 81 86  1  1        0
 78 87  1  1        0
 61 88  1  1        0
 68 89  1  6        0
 70 90  1  6        0
 71 91  1  6        0
 44 92  1  1        0
 62 93  1  6        0
 53 94  1  1        0
 56 95  1  0        0
 95 96  2  0        0
 95 97  1  0        0
 97 98  1  0        0
 98 99  1  0        0
 98100  1  1        0
 98101  1  6        0
 99102  1  0        0
102103  1  0        0
102104  2  0        0
 71103  1  0        0
M  END
>  <Reference Substance (en)>
Tubeimoside I

>  <Product number>
80550

>  <CAS number>
102040-03-9

>  <Molecular formula>
C63H98O29

>  <Molecular weight>
1319.46

>  <Synonyms>
Lobatoside H; Tubeimoside A

>  <Class>
Isoprenoids

>  <Occurrence>
Bolbostemma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80550

>  <SMILES>
CC1(C)CC[C@]2(C(O[C@@]3([H])[C@@](O[C@]4([H])O[C@@H](C)[C@@]5([H])[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]4O)([H])[C@@H](O)[C@@H](O)CO3)=O)CC[C@@]7(C)[C@]8(C)CC[C@@]9([H])[C@@](CO)(C)[C@@
H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]%10([H])O[C@@]%11([H])[C@H](O)[C@@H](O)[C@](OC(C[C@](O)(C)CC(O5)=O)=O)([H])CO%11)[C@@H](O)C[C@]9(C)[C@@]8([H])CC=C7[C@]2([H])C1

$$$$
C15H20O
  cdxl220010282517572D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.4990   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  1        0
  8 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
 11 13  2  0        0
 13 14  1  0        0
 13 15  1  0        0
  2 16  1  0        0
M  END
>  <Reference Substance (en)>
ar-Turmerone

>  <Product number>
80551

>  <CAS number>
532-65-0

>  <Molecular formula>
C15H20O

>  <Molecular weight>
216.32

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80551

>  <SMILES>
C[C@@H](CC(C=C(C)C)=O)C1=CC=C(C)C=C1

$$$$
C11H10N2O2
  cdxl220010282517572D

 15 17  0  0  1  0  0  0  0  0999 V2000
   -0.7892   -0.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  4  2  0        0
  1  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  2 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  1  1  0        0
 11 14  1  6        0
  3 15  2  0        0
M  END
>  <Reference Substance (en)>
Vasicinone

>  <Product number>
80552

>  <CAS number>
486-64-6

>  <Molecular formula>
C11H10N2O2

>  <Molecular weight>
202.21

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galega sp.
Justicia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80552

>  <SMILES>
O[C@@H]1C(N2CC1)=NC3=C(C=CC=C3)C2=O

$$$$
C30H46O3
  cdxl220010282517572D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -3.0408   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -1.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    2.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
  6 27  1  6        0
  3 28  1  0        0
  3 29  1  0        0
  2 30  1  1        0
 14 31  1  6        0
  9 32  1  6        0
 21 33  1  0        0
 21 34  1  6        0
 19 35  1  6        0
 35 34  1  0        0
 34 36  2  0        0
M  END
>  <Reference Substance (en)>
Wilforlide A

>  <Product number>
80555

>  <CAS number>
84104-71-2

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.70

>  <Synonyms>
Abruslactone A; Regelide

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80555

>  <SMILES>
C[C@]12CC[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@]6(C)C[C@@H]5OC6=O

$$$$
C28H38O6
  cdxl220010282517572D

 39 44  0  0  1  0  0  0  0  0999 V2000
   -3.9397   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -1.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  6        0
 10 19  1  1        0
 13 20  1  1        0
  7 21  1  6        0
  8 21  1  6        0
  4 22  2  0        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 25 33  1  6        0
 26 34  1  0        0
 27 35  1  1        0
 31 36  2  0        0
 30 37  1  0        0
 29 38  1  0        0
 26 39  1  1        0
M  END
>  <Reference Substance (en)>
Withanolide A

>  <Product number>
80556

>  <CAS number>
32911-62-9

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Synonyms>
Withaniol

>  <Class>
Isoprenoids

>  <Occurrence>
Lycium sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80556

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@@](C)(O)[C@@]6([H])CC(C)=C(C)C(O6)=O)[H])=O

$$$$
C28H38O5
  cdxl220010282517572D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -3.9397   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -1.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  6        0
 10 19  1  1        0
 13 20  1  1        0
  7 21  1  6        0
  8 21  1  6        0
  4 22  2  0        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 25 33  1  6        0
 26 34  1  6        0
 27 35  1  1        0
 31 36  2  0        0
 30 37  1  0        0
 29 38  1  0        0
M  END
>  <Reference Substance (en)>
Withanolide B

>  <Product number>
80557

>  <CAS number>
56973-41-2

>  <Molecular formula>
C28H38O5

>  <Molecular weight>
454.61

>  <Synonyms>
Lycium substance B

>  <Class>
Isoprenoids

>  <Occurrence>
Lycium sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80557

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)[C@@]6([H])CC(C)=C(C)C(O6)=O)[H])=O

$$$$
C39H62O12
  cdxl220010282517572D

 58 65  0  0  1  0  0  0  0  0999 V2000
    4.2248    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    2.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    1.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    1.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    2.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    4.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -1.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -3.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  6        0
 38 43  1  1        0
 43 44  1  0        0
 36 45  1  6        0
 41 46  1  6        0
 40 47  1  1        0
 46 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 49 54  1  1        0
 50 55  1  1        0
 51 56  1  6        0
 52 57  1  1        0
 48 58  1  1        0
M  END
>  <Reference Substance (en)>
Prosapogenin A

>  <Product number>
80558

>  <CAS number>
19057-67-1

>  <Molecular formula>
C39H62O12

>  <Molecular weight>
722.92

>  <Synonyms>
Lilioglycoside D; Ophiopogonin C'; Polyphyllin V; Progenin III; Prosapogenin D'1

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Lilium sp.
Ophiopogon sp.
Paris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80558

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)CC3=CC[C@@]1([H])[C@@](C[C@@](O6)([H])[C@]7([H])[C@H](C)[C@]86CC[C@@H](C)CO8)([H]
)[C@]7(C)CC2

$$$$
C44H70O16
  cdxl220010282517572D

 68 76  0  0  1  0  0  0  0  0999 V2000
    5.4452    3.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    2.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    3.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    1.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    2.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    4.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    1.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -1.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269   -1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269   -3.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -4.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    1.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9965    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -0.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5791    0.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  6        0
 38 43  1  1        0
 43 44  1  0        0
 36 45  1  6        0
 41 46  1  6        0
 40 47  1  1        0
 46 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 49 54  1  1        0
 50 55  1  1        0
 51 56  1  6        0
 52 57  1  1        0
 48 58  1  1        0
 42 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 59  1  0        0
 61 64  1  6        0
 63 65  1  6        0
 62 66  1  1        0
 64 67  1  0        0
 59 68  1  6        0
M  END
>  <Reference Substance (en)>
Polyphyllin D

>  <Product number>
80560

>  <CAS number>
50773-41-6

>  <Molecular formula>
C44H70O16

>  <Molecular weight>
855.02

>  <Synonyms>
Paridis saponin I; Paris I; Paris saponin I; Paris saponin Pa; Polyphillin D; Polyphyllin I; Saponin Pa

>  <Class>
Isoprenoids

>  <Occurrence>
Paris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/polyphyllin-d-80560

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@]5([H])O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC3=CC[C@@]1([H])[C@@](C[C@@](O7)([H])[C@]8([
H])[C@H](C)[C@]97CC[C@@H](C)CO9)([H])[C@]8(C)CC2

$$$$
C51H82O20
  cdxl220010282517572D

 80 89  0  0  1  0  0  0  0  0999 V2000
    6.3870    3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119    2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119    3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    4.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    2.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    1.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    0.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    1.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    2.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -1.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805    1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5238    1.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5238   -0.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946   -1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808   -0.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  6        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 45 49  1  1        0
 38 50  1  1        0
 50 51  1  0        0
 36 52  1  6        0
 41 53  1  6        0
 40 54  1  1        0
 43 55  1  1        0
 47 56  1  1        0
 46 57  1  6        0
 44 58  1  1        0
 53 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 60 65  1  1        0
 61 66  1  1        0
 62 67  1  6        0
 63 68  1  1        0
 59 69  1  1        0
 57 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 70  1  0        0
 72 76  1  6        0
 73 77  1  1        0
 74 78  1  6        0
 75 79  1  6        0
 70 80  1  6        0
M  END
>  <Reference Substance (en)>
Formosanin C

>  <Product number>
80561

>  <CAS number>
50773-42-7

>  <Molecular formula>
C51H82O20

>  <Molecular weight>
1015.20

>  <Synonyms>
Asperin; Parissaponin; Parissaponin Pb; Saponin Pb; Saponin P-d

>  <Class>
Isoprenoids

>  <Occurrence>
Smilax sp.
Paris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80561

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]7([H])[C@H](O)[C@H](O)[C@@H](O)[C
@H](C)O7)CC3=CC[C@@]1([H])[C@@](C[C@@](O8)([H])[C@]9([H])[C@H](C)[C@]%108CC[C@@H](C)CO%10)([H])[C@]9(C)CC2

$$$$
C20H18O6
  cdxl220010282517572D

 28 33  0  0  1  0  0  0  0  0999 V2000
   -1.0073   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    0.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  1  9  1  1        0
  6 10  1  6        0
  5 11  1  1        0
  4 12  1  1        0
 10 13  2  0        0
 13 14  1  0        0
 14 25  2  0        0
 24 15  2  0        0
 15 10  1  0        0
  9 16  2  0        0
 16 17  1  0        0
 17 20  2  0        0
 19 18  2  0        0
 18  9  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 19  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Asarinin

>  <Product number>
80564

>  <CAS number>
133-04-0

>  <Molecular formula>
C20H18O6

>  <Molecular weight>
354.35

>  <Synonyms>
Desgeranyloxyarmatumin; (-)-Episesamin; Xanthoxylin S

>  <Class>
Phenylpropanes

>  <Occurrence>
Asarum sp.
Callitris sp.
Sesamum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80564

>  <SMILES>
[H][C@@]12CO[C@@H](C3=CC=C(OCO4)C4=C3)[C@]1([H])CO[C@@H]2C5=CC=C(OCO6)C6=C5

$$$$
C41H30O27
  cdxl220010282517572D

 69 76  0  0  1  0  0  0  0  0999 V2000
   -1.0716   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -4.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -3.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    3.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    4.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    3.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -2.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    2.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -1.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -0.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -0.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -1.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -3.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -4.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -4.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -3.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 67 68  2  0        0
 67 69  1  0        0
 60 67  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 13 17  1  0        0
 16 23  1  0        0
 11 24  1  0        0
 12 25  1  0        0
 20 26  1  0        0
 19 27  1  0        0
 18 28  1  0        0
 22 29  1  0        0
 14 30  1  0        0
 29 31  2  0        0
 30 32  2  0        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 35 51  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
 40 42  2  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 45  1  0        0
 45 46  2  0        0
 46 40  1  0        0
 44 47  1  0        0
 43 48  1  0        0
 45 49  1  0        0
 50 51  1  1        0
 52 53  2  0        0
 52 54  1  0        0
 51 54  1  0        0
 50 55  1  1        0
 37 55  1  1        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  2  0        0
 52 59  1  0        0
 59  1  1  0        0
 57  5  1  0        0
 59 60  1  0        0
  1 61  1  6        0
  9 62  1  0        0
  8 63  1  0        0
  3 64  2  0        0
  2 65  1  1        0
 50 66  1  0        0
 29 66  1  0        0
M  END
>  <Reference Substance (en)>
Chebulagic acid

>  <Product number>
80570

>  <CAS number>
23094-71-5

>  <Molecular formula>
C41H30O27

>  <Molecular weight>
954.67

>  <Class>
Tannins

>  <Occurrence>
Aleurites sp.
Euphorbia sp.
Phyllanthus sp.
Sapium sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80570

>  <SMILES>
OC1=CC(C(OCC([C@H](OC(C2CC(O)=O)=O)[C@@H](O3)[C@H]4OC(C5=CC(O)=C(O)C6=C5[C@@]2([H])[C@H](O)C(O6)=O)=O)O[C@H]4OC(C7=CC(O)=C(O)C(O)=C7)=O)=O)=C(C8=C(O)C(O)=C(O)C=C8C3=O)C(O)=C1O

$$$$
C41H32O27
  cdxl220010282517572D

 71 77  0  0  1  0  0  0  0  0999 V2000
   -1.0716   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -4.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -3.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    3.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    4.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    3.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -2.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    2.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -1.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -2.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -0.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -0.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -1.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -3.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -4.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -4.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    1.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -1.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -3.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -3.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 69 70  2  0        0
 69 71  1  0        0
 60 69  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 16 23  1  0        0
 11 24  1  0        0
 12 25  1  0        0
 20 26  1  0        0
 19 27  1  0        0
 18 28  1  0        0
 22 29  1  0        0
 14 30  1  0        0
 29 31  2  0        0
 30 32  2  0        0
 30 33  1  0        0
 33 34  1  0        0
 35 34  1  1        0
 35 36  1  0        0
 35 51  1  0        0
 36 37  1  0        0
 37 38  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
 40 42  2  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 45  1  0        0
 45 46  2  0        0
 46 40  1  0        0
 44 47  1  0        0
 43 48  1  0        0
 45 49  1  0        0
 50 51  1  0        0
 52 53  2  0        0
 52 54  1  0        0
 51 54  1  0        0
 50 55  1  0        0
 37 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  2  0        0
 52 59  1  0        0
 59  1  1  0        0
 57  5  1  0        0
 59 60  1  6        0
  1 61  1  6        0
  9 62  1  0        0
  8 63  1  0        0
  3 64  2  0        0
  2 65  1  1        0
 50 66  1  1        0
 29 66  1  0        0
 51 67  1  1        0
 55 68  1  1        0
M  END
>  <Reference Substance (en)>
Chebulinic acid

>  <Product number>
80572

>  <CAS number>
18942-26-2

>  <Molecular formula>
C41H32O27

>  <Molecular weight>
956.69

>  <Synonyms>
Eutannin

>  <Class>
Tannins

>  <Occurrence>
Phyllanthus sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80572

>  <SMILES>
OC1=CC(C(OC[C@H]([C@](OC([C@H]2CC(O)=O)=O)([H])[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@]4([H])OC(C5=CC(O)=C(O)C6=C5[C@@]2([H])[C@H](O)C(O6)=O)=O)O[C@H]4OC(C7=CC(O)=C(O)C(O)=C7)=O)=O)=CC(O)=C1O

$$$$
C21H21NO5
  cdxl220010282517572D

 28 33  0  0  1  0  0  0  0  0999 V2000
    2.1024    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.5886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -1.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -0.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  2  0        0
  6  3  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12 16  1  0        0
 15 13  1  0        0
 13 14  1  0        0
 15 16  1  0        0
 15  1  2  0        0
 16 17  2  0        0
 17 18  1  0        0
 18  2  2  0        0
 10 19  1  1        0
 11 20  1  6        0
 14 21  1  0        0
 12 22  1  6        0
  3 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  4  1  0        0
  2 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28  1  1  0        0
M  END
>  <Reference Substance (en)>
Corynoline

>  <Product number>
80574

>  <CAS number>
18797-79-0

>  <Molecular formula>
C21H21NO5

>  <Molecular weight>
367.40

>  <Synonyms>
13-Methylchelidonine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cyrodalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80574

>  <SMILES>
O[C@H]1CC2=CC3=C(OCO3)C=C2[C@]4([H])[C@@]1(C)C5=CC=C(OCO6)C6=C5CN4C

$$$$
C22H26O11
  cdxl220010282517572D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -3.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    3.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 32 33  1  0        0
 15 30  1  0        0
 11 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  6 16  1  0        0
  3 17  1  0        0
  9 18  2  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 21 25  1  1        0
 19 26  1  1        0
 20 27  1  6        0
 22 28  1  6        0
 26 29  1  0        0
 23 16  1  1        0
M  END
>  <Reference Substance (en)>
Curculigoside

>  <Product number>
80576

>  <CAS number>
85643-19-2

>  <Molecular formula>
C22H26O11

>  <Molecular weight>
466.44

>  <Synonyms>
Curculigoside A

>  <Class>
Quinones

>  <Occurrence>
Curculigo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80576

>  <SMILES>
OC1=CC(COC(C2=C(C=CC=C2OC)OC)=O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C1

$$$$
C27H31ClO15
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -3.9379    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.4764    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3599    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    3.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -1.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    3.3673    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 24 28  1  1        0
 22 29  1  1        0
 13 30  1  0        0
 25 31  1  6        0
 31 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  1        0
 37 41  1  1        0
 36 42  1  6        0
M  CHG  2  10   1  43  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-rutinoside chloride

>  <Product number>
80577

>  <CAS number>
18719-76-1

>  <Molecular formula>
C27H31O15Cl

>  <Molecular weight>
630.99

>  <Synonyms>
Antirrhinin chloride; Cyanidin 3-rhamnoglucoside chloride; Cyaninoside chloride; Keracyanin chloride; Prunicyanin chloride; 3-O-Rutinosylcyanidin chloride; Sambucin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Arum sp.
Canna sp.
Potentilla sp.
Prunus sp.
Rheum sp.
Ribes sp.
Sambucus sp.
Tabebuia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80577

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C1.[Cl-]

$$$$
C27H31ClO16
  cdxl220010282517572D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -2.9543    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    2.2437    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.6210    2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    1.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175   -2.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -1.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -1.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -1.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -2.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    3.1340    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 13 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 24 28  1  6        0
 26 29  1  6        0
 25 30  1  1        0
 23 31  1  1        0
 29 32  1  0        0
 31 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 35 39  1  1        0
 39 40  1  0        0
 37 41  1  1        0
 36 42  1  6        0
 38 43  1  6        0
 33 44  1  6        0
M  CHG  2  10   1  45  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-sophoroside chloride

>  <Product number>
80579

>  <CAS number>
18376-31-3

>  <Molecular formula>
C27H31O16Cl

>  <Molecular weight>
646.99

>  <Synonyms>
Sophoroside chloride

>  <Class>
Flavonoids

>  <Occurrence>
Hagenia sp.
Hibiscus sp.
Ipomoea sp.
Papaver sp.
Ribes sp.
Rubus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80579

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C12H9NO2
  cdxl220010282517572D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.7942   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  6 14  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  2  0        0
  1 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  2  1  0        0
M  END
>  <Reference Substance (en)>
Dictamnine

>  <Product number>
80583

>  <CAS number>
484-29-7

>  <Molecular formula>
C12H9NO2

>  <Molecular weight>
199.21

>  <Synonyms>
Dictamine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aegle sp.
Casimiroa sp.
Dictamnus sp.
Ptelea sp.
Ruta sp.
Skimmia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80583

>  <SMILES>
COC1=C(C=CO2)C2=NC3=CC=CC=C31

$$$$
C28H34O14
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
    2.8462    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    2.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    2.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -2.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574   -4.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851   -3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    3.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
  5 41  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  2  0        0
  8  9  2  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 14 13  1  0        0
 14 15  1  0        0
 12 16  1  0        0
 15 16  1  0        0
 14  2  1  6        0
  7 17  1  0        0
 16 18  2  0        0
  9 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 35 38  1  1        0
 33 39  1  1        0
 31 30  1  6        0
 20 17  1  6        0
 32 40  1  1        0
M  END
>  <Reference Substance (en)>
Didymin

>  <Product number>
80584

>  <CAS number>
14259-47-3

>  <Molecular formula>
C28H34O14

>  <Molecular weight>
594.57

>  <Synonyms>
5,7-Dihydroxy 4'-methoxyflavanone 7-O-rutinoside; Isosakuranetin 7-rutinoside; Neoponcirin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Monarda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80584

>  <SMILES>
O=C1C2=C(O[C@H](C(C=C3)=CC=C3OC)C1)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C2O

$$$$
C39H50O20
  cdxl220010282517572D

 60 65  0  0  1  0  0  0  0  0999 V2000
    1.0476    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -0.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808    2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808    0.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    2.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    1.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    0.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663   -4.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    3.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 59 60  1  0        0
  5 59  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  2  0        0
  8  9  2  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  9 17  1  0        0
 13 18  2  0        0
  7 19  1  0        0
 20 19  1  6        0
 10 21  1  0        0
 15  2  1  0        0
 14 22  1  0        0
 21 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 24 26  1  0        0
 20 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 20  1  0        0
 28 32  1  6        0
 30 33  1  6        0
 29 34  1  1        0
 27 35  1  1        0
 33 36  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 42 43  1  1        0
 41 44  1  6        0
 40 45  1  1        0
 39 46  1  1        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 52 53  1  6        0
 51 54  1  1        0
 50 55  1  6        0
 49 56  1  1        0
 56 57  1  0        0
 47 58  1  6        0
 46 47  1  0        0
 22 38  1  6        0
M  END
>  <Reference Substance (en)>
Epimedin A

>  <Product number>
80586

>  <CAS number>
110623-72-8

>  <Molecular formula>
C39H50O20

>  <Molecular weight>
838.82

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80586

>  <SMILES>
OC1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(CC=C(C)C)C3=C1C(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C(C=C6)=CC=C6OC)O3)=O

$$$$
C38H48O19
  cdxl220010282517572D

 58 63  0  0  1  0  0  0  0  0999 V2000
    1.2031    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    1.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -0.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    1.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -3.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -1.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -2.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    2.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 57 58  1  0        0
  5 57  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  2  0        0
  8  9  2  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  9 17  1  0        0
 13 18  2  0        0
  7 19  1  0        0
 20 19  1  1        0
 10 21  1  0        0
 15  2  1  0        0
 14 22  1  0        0
 23 22  1  1        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 20 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 20  1  0        0
 23 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 23  1  0        0
 34 38  1  6        0
 36 39  1  6        0
 37 40  1  6        0
 35 41  1  1        0
 40 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 42 48  1  1        0
 43 49  1  1        0
 45 50  1  1        0
 44 51  1  6        0
 29 52  1  1        0
 31 53  1  1        0
 30 54  1  6        0
 32 55  1  6        0
 52 56  1  0        0
M  END
>  <Reference Substance (en)>
Epimedin B

>  <Product number>
80587

>  <CAS number>
110623-73-9

>  <Molecular formula>
C38H48O19

>  <Molecular weight>
808.79

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80587

>  <SMILES>
OC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(CC=C(C)C)C3=C1C(C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)CO5)=C(C(C=C6)=CC=C6OC)O3)=O

$$$$
C39H50O19
  cdxl220010282517572D

 59 64  0  0  1  0  0  0  0  0999 V2000
    1.9136    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    2.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -0.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    4.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147    1.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147    0.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -1.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    0.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -3.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -1.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -3.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -4.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    3.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 58 59  1  0        0
  5 58  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  2  0        0
  8  9  2  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  9 17  1  0        0
 13 18  2  0        0
  7 19  1  0        0
 20 19  1  6        0
 10 21  1  0        0
 15  2  1  0        0
 14 22  1  0        0
 21 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 24 26  1  0        0
 20 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 20  1  0        0
 30 32  1  6        0
 28 33  1  6        0
 29 34  1  1        0
 27 35  1  1        0
 32 36  1  0        0
 22 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 41 43  1  1        0
 39 44  1  1        0
 38 45  1  1        0
 40 46  1  6        0
 45 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 49 53  1  6        0
 47 54  1  6        0
 52 55  1  6        0
 51 56  1  6        0
 50 57  1  1        0
M  END
>  <Reference Substance (en)>
Epimedin C

>  <Product number>
80588

>  <CAS number>
110642-44-9

>  <Molecular formula>
C39H50O19

>  <Molecular weight>
822.82

>  <Synonyms>
Baohuoside VI

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80588

>  <SMILES>
OC1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(CC=C(C)C)C3=C1C(C(O[C@H]4[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H](C)O4)=C(C(C=C6)=CC=C6OC)O3)=O

$$$$
C42H66O16
  cdxl220010282517572D

 63 69  0  0  1  0  0  0  0  0999 V2000
   -1.4283   -2.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    2.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -2.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -3.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -1.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -2.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708   -0.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -0.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    2.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839    0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670   -1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    3.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 59 60  2  0        0
 59 61  1  0        0
 62 63  1  0        0
 24 59  1  1        0
 30 62  1  0        0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 23  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 24  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 11 20  1  1        0
  3  1  1  1        0
 23 21  1  1        0
  2 22  1  1        0
 23 24  1  0        0
 23 28  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 27 29  1  6        0
 27 30  1  0        0
 30 31  2  0        0
  7 32  1  6        0
  4 33  1  0        0
 33 34  1  0        0
  4 35  1  1        0
 10 36  1  6        0
 37 38  1  0        0
 37 42  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 37 43  1  1        0
 42 44  1  6        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 40 51  1  1        0
 45 52  1  1        0
 46 53  1  1        0
 48 54  1  1        0
 47 55  1  6        0
 49 56  1  6        0
 56 57  1  0        0
  1 40  1  0        0
 43 45  1  0        0
 41 58  1  1        0
M  END
>  <Reference Substance (en)>
Esculentoside A

>  <Product number>
80589

>  <CAS number>
65497-07-6

>  <Molecular formula>
C42H66O16

>  <Molecular weight>
826.98

>  <Synonyms>
Phytolaccasaponin E; Phytolaccoside E

>  <Class>
Isoprenoids

>  <Occurrence>
Phytolacca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80589

>  <SMILES>
C[C@]12C[C@H](O)[C@H](O[C@]3([H])OC[C@@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@H]3O)[C@](CO)(C)[C@]1([H])CC[C@]5(C)[C@]2([H])CC=C([C@@]67[H])[C@@]5(C)CC[C@]6(CC[C@](C)(C(OC)=O)
C7)C(O)=O

$$$$
C16H19KN2O9S2
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.5045   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -1.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    2.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.9937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -1.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -2.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.4060    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5280   -2.0184    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 26 27  2  0        0
 26 28  2  0        0
 26 29  1  0        0
  4 26  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  5  2  1  0        0
  6  5  1  6        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  1  0        0
  7 12  1  1        0
  8 13  1  6        0
  9 14  1  1        0
 10 15  1  6        0
 15 16  1  0        0
  1 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 17  1  0        0
 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 21  1  0        0
M  CHG  2  29  -1  30   1
M  END
>  <Reference Substance (en)>
Glucobrassicin potassium salt

>  <Product number>
80593

>  <CAS number>
143231-38-3

>  <Molecular formula>
C16H19N2O9S2K

>  <Molecular weight>
486.56

>  <Synonyms>
3-Indolylmethylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80593

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CC2=CNC3=C2C=CC=C3)=N\OS(=O)([O-])=O.[K+]

$$$$
C14H22ClN3O5
  cdxl220010282517572D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.0128   -0.5662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.0573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
  2 20  1  0        0
  4 22  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  2  1  0        0
  3  8  1  0        0
  6  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
M  END
>  <Reference Substance (en)>
Leonurine hydrochloride

>  <Product number>
80598

>  <CAS number>
24735-18-0

>  <Molecular formula>
C14H21N3O5 × HCl

>  <Molecular weight>
347.80

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Leonurus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80598

>  <SMILES>
OC(C(OC)=CC(C(OCCCCNC(N)=N)=O)=C1)=C1OC.Cl

$$$$
C23H25ClO12
  cdxl220010282517572D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -2.8605    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    1.2453    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7176    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    3.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    3.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    2.1363    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
 13 32  1  0        0
 15 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  6        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  36  -1
M  END
>  <Reference Substance (en)>
Malvidin 3-galactoside chloride

>  <Product number>
80600

>  <CAS number>
30113-37-2

>  <Molecular formula>
C23H25O12Cl

>  <Molecular weight>
528.90

>  <Synonyms>
Arthanitin chloride; Primulin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Erica sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80600

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)C=C1OC)OC.[Cl-]

$$$$
C16H18O5
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5110    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    1.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  7 20  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 12  2  0        0
 11  8  2  0        0
  8  5  1  0        0
  1  9  1  0        0
  3 10  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 14 16  1  6        0
 16 17  1  0        0
 16 18  1  0        0
 16 19  1  0        0
M  END
>  <Reference Substance (en)>
5-O-Methylvisamminol

>  <Product number>
80604

>  <CAS number>
80681-42-1

>  <Molecular formula>
C16H18O5

>  <Molecular weight>
290.32

>  <Class>
Phenylpropanes

>  <Occurrence>
Saposhnikovia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80604

>  <SMILES>
CC(OC1=C2C(OC)=C(C[C@@H](C(C)(C)O)O3)C3=C1)=CC2=O

$$$$
C23H28O12
  cdxl220010282517572D

 38 43  0  0  1  0  0  0  0  0999 V2000
    1.0097    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121   -0.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    2.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    2.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    1.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   -1.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -2.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  6        0
  7 10  1  0        0
  8 11  1  6        0
  2 12  1  0        0
  1 13  1  0        0
  8 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
  4 23  1  6        0
 14 24  1  0        0
  1 25  1  6        0
  7 26  1  1        0
  2 26  1  1        0
 27 25  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 27 33  1  1        0
 28 34  1  1        0
 30 35  1  1        0
 31 36  1  6        0
 29 37  1  6        0
 36 38  1  0        0
M  END
>  <Reference Substance (en)>
Oxypaeoniflorin

>  <Product number>
80608

>  <CAS number>
39011-91-1

>  <Molecular formula>
C23H28O12

>  <Molecular weight>
496.47

>  <Class>
Isoprenoids

>  <Occurrence>
Paeonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80608

>  <SMILES>
[H][C@]12O[C@]3(C)[C@](C4)(O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@]1(COC(C6=CC=C(O)C=C6)=O)[C@]4([H])[C@@](O)(C3)O2

$$$$
C31H48O7
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -3.5782   -2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    2.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -2.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -3.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    3.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 40 41  1  0        0
 24 37  1  1        0
 30 40  1  0        0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 23  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 24  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 11 20  1  1        0
  3  1  1  1        0
 23 21  1  1        0
  2 22  1  1        0
 23 24  1  0        0
 23 28  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 27 29  1  6        0
 27 30  1  0        0
 30 31  2  0        0
  7 32  1  6        0
  4 33  1  0        0
 33 34  1  0        0
  4 35  1  1        0
 10 36  1  6        0
M  END
>  <Reference Substance (en)>
Phytolaccagenin

>  <Product number>
80614

>  <CAS number>
1802-12-6

>  <Molecular formula>
C31H48O7

>  <Molecular weight>
532.72

>  <Synonyms>
Jaligonic acid 30-methyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Phytolacca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80614

>  <SMILES>
O[C@H]1[C@@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@@]45[H])[C@@]3(C)CC[C@]4(CC[C@](C)(C(OC)=O)C5)C(O)=O)([H])[C@]1(C)CO

$$$$
C36H62O10
  cdxl220010282517572D

 51 56  0  0  1  0  0  0  0  0999 V2000
   -3.0806    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -1.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    2.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    1.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -4.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -1.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -2.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -3.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 11 26  1  1        0
 13 27  1  1        0
 25 28  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 34 36  1  1        0
 32 37  1  1        0
 30 38  1  6        0
 33 39  1  6        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 40  1  0        0
 42 45  1  6        0
 45 46  1  0        0
 45 47  1  0        0
 45 48  1  0        0
 40 49  1  1        0
 25 40  1  0        0
 36 50  1  0        0
  7 29  1  6        0
 31 51  1  6        0
M  END
>  <Reference Substance (en)>
Pseudoginsenoside RT5

>  <Product number>
80619

>  <CAS number>
98474-78-3

>  <Molecular formula>
C36H62O10

>  <Molecular weight>
654.88

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80619

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@@]5([C@@]6(C)O[C@@H](C(O)(C)C)CC6)[H])C

$$$$
C22H28O6
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.3750    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    2.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -1.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  2  0        0
 26 28  1  0        0
 21 26  1  0        0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
  6 13  1  1        0
 11 14  1  1        0
  7 15  1  1        0
 14 15  1  0        0
  8 16  2  0        0
 10 17  1  0        0
 10 18  1  6        0
 17 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 13 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid A

>  <Product number>
80620

>  <CAS number>
82508-32-5

>  <Molecular formula>
C22H28O6

>  <Molecular weight>
388.46

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80620

>  <SMILES>
CC1=CC[C@@]2(C(O[C@@](/C=C/C=C(C)/C(O)=O)(C)[C@@H]3CC2)=O)[C@]3(OC(C)=O)CC1

$$$$
C27H24O18
  cdxl220010282517572D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -1.1966    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    0.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -1.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -2.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -3.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -0.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    1.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -1.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    1.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    3.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  1  7  1  1        0
  2  8  1  6        0
  3  9  1  1        0
  4 10  1  6        0
 10 29  1  0        0
 29 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 30  2  0        0
 30 12  1  0        0
  8 18  1  0        0
 18 19  1  0        0
 18 20  2  0        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 19  1  0        0
 22 26  1  0        0
 23 27  1  0        0
 24 28  1  0        0
 17 31  1  0        0
 16 32  1  0        0
 15 33  1  0        0
 34 35  1  0        0
 35 36  2  0        0
 35 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 41  1  0        0
 41 42  2  0        0
 42 37  1  0        0
 39 43  1  0        0
 40 44  1  0        0
 41 45  1  0        0
  6 34  1  6        0
M  END
>  <Reference Substance (en)>
1,3,6-Trigalloyl beta-D-glucose

>  <Product number>
80631

>  <CAS number>
18483-17-5

>  <Molecular formula>
C27H24O18

>  <Molecular weight>
636.48

>  <Class>
Tannins

>  <Occurrence>
Euphorbia sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80631

>  <SMILES>
O[C@@H]1[C@@H](OC(C2=CC(O)=C(O)C(O)=C2)=O)[C@H](O)[C@@H](COC(C3=CC(O)=C(O)C(O)=C3)=O)O[C@H]1OC(C4=CC(O)=C(O)C(O)=C4)=O

$$$$
C40H62O15
  cdxl220010282517572D

 61 67  0  0  1  0  0  0  0  0999 V2000
   -1.7088   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -1.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -1.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -0.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    1.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    2.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698    3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    2.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -3.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
 10 18  1  1        0
 13 19  1  1        0
  4 20  1  6        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 23 31  1  6        0
 24 32  1  6        0
 25 33  1  1        0
 29 34  2  0        0
 28 35  1  0        0
  2 36  1  1        0
 35 37  1  0        0
 27 38  1  0        0
 36 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 41 45  1  1        0
 45 46  1  0        0
 47 46  1  6        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 51 53  1  6        0
 50 54  1  1        0
 49 55  1  6        0
 48 56  1  1        0
 53 57  1  0        0
 39 58  1  6        0
 44 59  1  6        0
 43 60  1  1        0
 42 61  1  6        0
M  END
>  <Reference Substance (en)>
Withanoside IV

>  <Product number>
80632

>  <CAS number>
362472-81-9

>  <Molecular formula>
C40H62O15

>  <Molecular weight>
782.93

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80632

>  <SMILES>
C[C@]12[C@@H](O)C[C@H](O[C@]3([H])O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@]5([H])[C@]2([H])CC[C@@]6(C)[C@]5(CC[C@]6([H])[C@H](C)[C@@]7([H])CC(C)=C(CO)C(O
7)=O)[H]

$$$$
C40H62O14
  cdxl220010282517572D

 60 66  0  0  1  0  0  0  0  0999 V2000
   -1.4379   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -1.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -0.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    1.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    2.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -3.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
 10 18  1  1        0
 13 19  1  1        0
  4 20  1  6        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 23 31  1  6        0
 24 32  1  6        0
 25 33  1  1        0
 29 34  2  0        0
 28 35  1  0        0
  2 36  1  1        0
 27 37  1  0        0
 36 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 40 44  1  1        0
 44 45  1  0        0
 46 45  1  6        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 50 52  1  6        0
 49 53  1  1        0
 48 54  1  6        0
 47 55  1  1        0
 52 56  1  0        0
 38 57  1  6        0
 43 58  1  6        0
 42 59  1  1        0
 41 60  1  6        0
M  END
>  <Reference Substance (en)>
Withanoside V

>  <Product number>
80633

>  <CAS number>
256520-90-8

>  <Molecular formula>
C40H62O14

>  <Molecular weight>
766.93

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80633

>  <SMILES>
C[C@]12[C@@H](O)C[C@H](O[C@]3([H])O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)CC1=CC[C@]5([H])[C@]2([H])CC[C@@]6(C)[C@]5(CC[C@]6([H])[C@H](C)[C@@]7([H])CC(C)=C(C)C(O7
)=O)[H]

$$$$
C27H42O3
  cdxl220010282517572D

 35 40  0  0  1  0  0  0  0  0999 V2000
    2.0997    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  6        0
 11 35  1  1        0
M  END
>  <Reference Substance (en)>
Yamogenin

>  <Product number>
80634

>  <CAS number>
512-06-1

>  <Molecular formula>
C27H42O3

>  <Molecular weight>
414.63

>  <Synonyms>
Jamogenin; Neodiosgenin

>  <Class>
Isoprenoids

>  <Occurrence>
Asparagus sp.
Polygonatum sp.
Smilax sp.
Solanum sp.
Veratrum sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80634

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@H](C)CO6

$$$$
C12H20O2
  cdxl220010282517572D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  7  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
Lavandulyl acetate

>  <Product number>
80653

>  <CAS number>
25905-14-0

>  <Molecular formula>
C12H20O2

>  <Molecular weight>
196.29

>  <Class>
Isoprenoids

>  <Occurrence>
Lavandula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80653

>  <SMILES>
CC(C(CC=C(C)C)COC(C)=O)=C

$$$$
C10H16O
  cdxl220010282517572D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -1.1083    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  5  8  1  0        0
  3  9  1  6        0
  6  9  1  6        0
  4 10  2  0        0
  3 11  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Fenchone

>  <Product number>
80660

>  <CAS number>
4695-62-9

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

>  <Occurrence>
Foeniculum sp.
Illicium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80660

>  <SMILES>
CC1(C)C([C@@]2(C)CC[C@@H]1C2)=O

$$$$
C4H7NO4
  cdxl220010282517572D

  9  8  0  0  1  0  0  0  0  0999 V2000
   -0.3572   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0        0
  4  6  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  2  4  1  0        0
  1  7  1  0        0
  1  2  1  0        0
  2  3  1  6        0
M  END
>  <Reference Substance (en)>
L-Aspartic acid

>  <Product number>
80666

>  <CAS number>
56-84-8

>  <Molecular formula>
C4H7NO4

>  <Molecular weight>
133.10

>  <Synonyms>
L-Asparagic acid; L-Asparaginic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Urtica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80666

>  <SMILES>
N[C@@H](CC(O)=O)C(O)=O

$$$$
C10H12O4
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0273    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -1.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -1.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
 13 14  1  0        0
  8 10  1  0        0
  2 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  3  9  1  0        0
M  END
>  <Reference Substance (en)>
Dihydroisoferulic acid

>  <Product number>
80683

>  <CAS number>
1135-15-5

>  <Molecular formula>
C10H12O4

>  <Molecular weight>
196.20

>  <Synonyms>
Hydroisoferulic acid; 3-Hydroxy 4-methoxyhydrocinnamic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80683

>  <SMILES>
OC1=CC(CCC(O)=O)=CC=C1OC

$$$$
C27H30O15
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -3.6901   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 14 27  1  0        0
 25 28  1  6        0
 28 29  1  0        0
 30 29  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 34 36  1  1        0
 32 37  1  1        0
 31 38  1  1        0
 22 39  1  1        0
 24 40  1  1        0
 23 41  1  6        0
 33 42  1  6        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-rutinoside

>  <Product number>
80700

>  <CAS number>
17650-84-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.52

>  <Synonyms>
Nicotifiorin; Nicotiflorin; Nicotifloroside; 3,4',5,7-Tetrahydroxyflavone 3-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Astrantia sp.
Cucurbita sp.
Geranium sp.
Glycyrrhiza sp.
Heterotheca sp.
Larrea sp.
Lycium sp.
Quercus sp.
Ruscus sp.
Sambucus sp.
Solidago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80700

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=C(C4=CC=C(O)C=C4)O5)=O)C5=C1

$$$$
C30H50O
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
  3 24  1  0        0
  2 25  1  1        0
  5 26  1  1        0
  9 27  1  1        0
 17 28  1  1        0
 18 29  1  1        0
 22 30  1  1        0
 21 31  1  6        0
 10 32  1  6        0
 11 33  1  6        0
  4 34  1  6        0
M  END
>  <Reference Substance (en)>
alpha-Amyrin

>  <Product number>
80705

>  <CAS number>
638-95-9

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
Viminalol

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.
Aerva sp.
Alstonia sp.
Arctium sp.
Calendula sp.
Canarium sp.
Cirsium sp.
Cnicus sp.
Dendranthema sp.
Erythroxylum sp.
Ficus sp.
Ilex sp.
Olea sp.
Phytolacca sp.
Rhododendron sp.
Tanacetu
m sp.
Taraxacum sp.
Vaccinium sp.
Viburnum sp.
Vincetoxicum sp.
Wrightia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80705

>  <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5

$$$$
C6H6O2
  cdxl220010282517572D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.4126   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
M  END
>  <Reference Substance (en)>
Hydroquinone

>  <Product number>
80712

>  <CAS number>
123-31-9

>  <Molecular formula>
C6H6O2

>  <Molecular weight>
110.11

>  <Synonyms>
Benzohydroquinone; Benzoquinol; p-Dihydroquinone; 1,4-Dihydroxybenzene; 4-Hydroxyphenol

>  <Class>
Quinones

>  <Occurrence>
Arctostaphylos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80712

>  <SMILES>
OC1=CC=C(O)C=C1

$$$$
C10H12O2
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.4298    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  6 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
M  END
>  <Reference Substance (en)>
Eugenol

>  <Product number>
80715

>  <CAS number>
97-53-0

>  <Molecular formula>
C10H12O2

>  <Molecular weight>
164.20

>  <Synonyms>
4-Allylguaiacol; 1-Allyl 4-hydroxy 3-methoxybenzene; 4-Allyl 2-methoxyphenol; Caryophyllic acid; Eugenic acid; 2-Hydroxy 5-allylanisole; 2-Methoxy 4-allylphenol

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Cinnamomum sp.
Levisticum sp.
Pistacia sp.
Semecarpus sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80715

>  <SMILES>
OC1=CC=C(CC=C)C=C1OC

$$$$
C15H24
  cdxl220010282517572D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -0.4595    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  1  1  0        0
  3  5  1  0        0
  3  6  1  0        0
  2  7  1  1        0
  1  8  1  6        0
  2  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 15  1  1  0        0
 11 17  1  0        0
M  END
>  <Reference Substance (en)>
beta-Caryophyllene

>  <Product number>
80717

>  <CAS number>
87-44-5

>  <Molecular formula>
C15H24

>  <Molecular weight>
204.36

>  <Synonyms>
trans-Caryophyllene

>  <Class>
Isoprenoids

>  <Occurrence>
Cinnamomum sp.
Citrus sp.
Juniperus sp.
Pinus sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80717

>  <SMILES>
CC1(C)[C@]([H])(CC/C(C)=C/CCC2=C)[C@]2([H])C1

$$$$
C27H31ClO16
  cdxl220010282517572D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -3.9380    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.0667    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3599    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    3.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    3.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -0.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -3.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -4.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -3.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    4.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743    2.9577    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 24 28  1  1        0
 22 29  1  1        0
 13 30  1  0        0
 25 31  1  6        0
 31 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  1        0
 37 41  1  1        0
 36 42  1  6        0
 15 43  1  0        0
M  CHG  2  10   1  44  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-rutinoside chloride

>  <Product number>
80735

>  <CAS number>
15674-58-5

>  <Molecular formula>
C27H31O16Cl

>  <Molecular weight>
646.99

>  <Synonyms>
3-O-Rutinosyldelphinidin chloride; Tulipanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Aronia sp.
Crocus sp.
Delphinium sp.
Petunia sp.
Ribes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80735

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C1O.[Cl-]

$$$$
C20H22O9
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -3.9295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  6        0
  1  8  1  6        0
  3  9  1  6        0
  6 10  1  1        0
  2 11  1  1        0
  7 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 24 26  1  0        0
 23 27  1  0        0
 14 28  1  0        0
  9 29  1  0        0
M  END
>  <Reference Substance (en)>
Astringin

>  <Product number>
80736

>  <CAS number>
29884-49-9

>  <Molecular formula>
C20H22O9

>  <Molecular weight>
406.38

>  <Synonyms>
3,3',4,5'-Tetrahydroxystilbene 3'-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Fragaria sp.
Picea sp.
Polygonum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80736

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C(O)=C3)=C2)[C@@H]1O

$$$$
C29H42O9
  cdxl220010282517572D

 42 47  0  0  1  0  0  0  0  0999 V2000
   -0.9121   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -1.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -1.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -1.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -3.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    0.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    3.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
 17 19  1  1        0
 11 20  1  1        0
 12 21  1  1        0
  9 22  1  1        0
  5 23  1  1        0
 10 24  1  6        0
  4 25  1  1        0
 18 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 28 32  1  1        0
 29 33  1  6        0
 30 34  1  6        0
 26 35  1  6        0
 23 36  2  0        0
 19 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 19  2  0        0
 39 41  2  0        0
 23 42  1  0        0
M  END
>  <Reference Substance (en)>
Helveticoside

>  <Product number>
80739

>  <CAS number>
630-64-8

>  <Molecular formula>
C29H42O9

>  <Molecular weight>
534.64

>  <Synonyms>
Alleoside A; Deglucoerysimoside; Erysimisin; Erysimotoxin; Strophantidin 3beta-digitoxoside

>  <Class>
Isoprenoids

>  <Occurrence>
Castilla sp.
Cheiranthus sp.
Corchorus sp.
Erysimum sp.
Hesperis sp.
Sisymbrium sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80739

>  <SMILES>
O[C@@]12[C@]3([H])CC[C@]4(O)C[C@@H](O[C@]5([H])O[C@H](C)[C@@H](O)[C@@H](O)C5)CC[C@]4(C=O)[C@@]3([H])CC[C@]1(C)[C@@H](C(CO6)=CC6=O)CC2

$$$$
C17H16O5
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1365   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  7 21  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
 10 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20  9  1  0        0
M  END
>  <Reference Substance (en)>
Phellopterin

>  <Product number>
80785

>  <CAS number>
2543-94-4

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Class>
Phenylpropanes

>  <Occurrence>
Casimiroa sp.
Ferula sp.
Ptelea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80785

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3OCC=C(C)C)=C3O1

$$$$
C17H14O7
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.8606    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 13 21  1  0        0
  2 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Jaceosidin

>  <Product number>
80786

>  <CAS number>
18085-97-7

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
4'-Demethyleupatilin; 6-Hydroxyluteolin 3',6-dimethyl ether; 6-Methoxyluteolin 3'-methyl ether; 4',5,7-Trihydroxy 3',6-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Centaurea sp.
Eriodictyon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80786

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC(OC)=C(O)C=C2)O3)=O)C3=C1)OC

$$$$
C28H32O14
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.7138    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    0.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -1.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -4.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    3.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    4.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
 14 41  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 31 30  1  6        0
 20 19  1  6        0
 32 37  1  1        0
 33 38  1  1        0
 34 39  1  6        0
 35 40  1  1        0
M  END
>  <Reference Substance (en)>
Linarin

>  <Product number>
80822

>  <CAS number>
480-36-4

>  <Molecular formula>
C28H32O14

>  <Molecular weight>
592.55

>  <Synonyms>
Acacetin 7-O-rutinoside; Acaciin; Buddleoflavonoloside; Buddleoside; 5,7-Dihydroxy 4'-methoxyflavone 7-rutinoside; Linarigenin glycoside

>  <Class>
Flavonoids

>  <Occurrence>
Buddleja sp.
Daphne sp.
Linaria sp.
Monarda sp.
Peganum sp.
Robinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80822

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C=C2OC(C5=CC=C(C=C5)OC)=C1

$$$$
C35H54O14
  cdxl220010282517572D

 54 60  0  0  1  0  0  0  0  0999 V2000
   -0.1873    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    2.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    0.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -2.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -3.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -2.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7803   -4.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092   -3.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -3.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -5.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    4.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    5.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    2.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
  5 19  1  1        0
 12 20  1  1        0
  9 21  1  1        0
 10 22  1  6        0
  4 23  1  6        0
 11 24  1  1        0
 18 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 27 31  1  1        0
 29 32  1  1        0
 28 33  1  6        0
 30 34  1  6        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 36 41  1  1        0
 37 42  1  6        0
 39 43  1  6        0
 38 44  1  1        0
 35 45  1  1        0
 43 46  1  0        0
 25 47  1  6        0
 17 48  1  1        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 48  2  0        0
 51 53  2  0        0
 31 54  1  0        0
M  END
>  <Reference Substance (en)>
Uzarin

>  <Product number>
80833

>  <CAS number>
20231-81-6

>  <Molecular formula>
C35H54O14

>  <Molecular weight>
698.79

>  <Synonyms>
Uzarigenin 3-sophoroside

>  <Class>
Isoprenoids

>  <Occurrence>
Asclepias sp.
Pachycarpus sp.
Xysmalobium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80833

>  <SMILES>
C[C@@]12[C@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)CC[C@@H]4C(CO5)=CC5=O)([H])C[C@@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)CC1

$$$$
C29H42O10
  cdxl220010282517572D

 43 48  0  0  1  0  0  0  0  0999 V2000
   -0.9230   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -3.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -2.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 31  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 31  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
 26 29  2  0        0
  9 30  1  6        0
 26 32  1  0        0
 28 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 35 39  1  6        0
 36 40  1  1        0
 37 41  1  6        0
 38 42  1  6        0
 33 43  1  6        0
M  END
>  <Reference Substance (en)>
Convallatoxin

>  <Product number>
80834

>  <CAS number>
508-75-8

>  <Molecular formula>
C29H42O10

>  <Molecular weight>
550.65

>  <Synonyms>
Corglycon; Strophanthidin alpha-L-rhamnoside

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Antiaris sp.
Convallaria sp.
Ornithogalum sp.
Parquetina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80834

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C=O)CC[C@H](O[C@]6([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@]5(O)CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C10H14
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.2109    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
  7  9  1  0        0
  7 10  1  0        0
M  END
>  <Reference Substance (en)>
p-Cymene

>  <Product number>
80836

>  <CAS number>
99-87-6

>  <Molecular formula>
C10H14

>  <Molecular weight>
134.22

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Coriandrum sp.
Melaleuca sp.
Pinus sp.
Rosmarinus sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80836

>  <SMILES>
CC1=CC=C(C(C)C)C=C1

$$$$
C21H22O8
  cdxl220010282517572D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5046    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -1.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 13 18  1  0        0
  2 20  1  0        0
  4 22  1  0        0
  3 24  1  0        0
  1 26  1  0        0
 14 28  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
Nobiletin

>  <Product number>
80858

>  <CAS number>
478-01-3

>  <Molecular formula>
C21H22O8

>  <Molecular weight>
402.40

>  <Synonyms>
3',4',5,6,7,8-Hexamethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80858

>  <SMILES>
O=C1C2=C(C(OC)=C(C(OC)=C2OC(C3=CC(OC)=C(C=C3)OC)=C1)OC)OC

$$$$
C8H6O5
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6166   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -0.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  1  8  1  0        0
  5 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
M  END
>  <Reference Substance (en)>
4-Hydroxyisophthalic acid

>  <Product number>
80863

>  <CAS number>
636-46-4

>  <Molecular formula>
C8H6O5

>  <Molecular weight>
182.13

>  <Synonyms>
4-Hydroxy 1,3-benzenedicarboxylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80863

>  <SMILES>
OC(C(C(O)=O)=C1)=CC=C1C(O)=O

$$$$
C10H18O
  cdxl220010282517572D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  1  0        0
  3  6  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
Linalool

>  <Product number>
80885

>  <CAS number>
78-70-6

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
Linalol; Linalyl alcohol; Linanool

>  <Class>
Isoprenoids

>  <Occurrence>
Cinnamomum sp.
Citrus sp.
Commiphora sp.
Coriandrum sp.
Illicium sp.
Lavandula sp.
Pinus sp.
Salvia sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80885

>  <SMILES>
C=CC(O)(C)CCC=C(C)C

$$$$
C11H12O3
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.2451    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
  3 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
M  END
>  <Reference Substance (en)>
Myristicine

>  <Product number>
80886

>  <CAS number>
607-91-0

>  <Molecular formula>
C11H12O3

>  <Molecular weight>
192.22

>  <Class>
Phenylpropanes

>  <Occurrence>
Myristica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80886

>  <SMILES>
C=CCC1=CC(OC)=C(OCO2)C2=C1

$$$$
C10H18O
  cdxl220010282517572D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  7  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
Lavandulol

>  <Product number>
80887

>  <CAS number>
58461-27-1

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Class>
Isoprenoids

>  <Occurrence>
Lavandula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80887

>  <SMILES>
CC(C(CC=C(C)C)CO)=C

$$$$
C17H23NO3
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.7828    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    1.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 10 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  9 19  2  0        0
  6 20  1  6        0
  2 20  1  6        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Atropine sulfate

>  <Product number>
80892

>  <CAS number>
55-48-1

>  <Molecular formula>
C17H23NO3 × 0.5 H2SO4

>  <Molecular weight>
338.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Duboisia sp.
Hyoscyamus sp.
Scopolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80892

>  <SMILES>
OCC(C1=CC=CC=C1)C(O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2)=O

$$$$
C60H100O29
  cdxl220010282517572D

 94102  0  0  1  0  0  0  0  0999 V2000
   -3.8907   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -3.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -4.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -2.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    2.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    4.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    3.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -2.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -3.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806   -3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806   -2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948   -2.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948   -4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803   -5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    2.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    4.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    0.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    2.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    2.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1807    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8948    1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640   -1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640   -3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -4.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -3.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
  2 18  1  1        0
  3 19  1  0        0
  3 20  1  0        0
  5 21  1  6        0
  9 22  1  1        0
 10 23  1  1        0
 12 24  2  0        0
 14 25  1  6        0
 13 26  1  1        0
 17 27  1  0        0
 27 28  1  0        0
 27 29  1  6        0
 17 30  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 32 34  1  6        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 38 33  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  6        0
 44 45  1  0        0
 46 45  1  6        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 39 52  1  1        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 53  1  0        0
 53 59  1  6        0
 58 60  1  6        0
 57 61  1  1        0
 56 62  1  6        0
 55 63  1  1        0
 63 64  1  0        0
 40 65  1  6        0
 41 66  1  1        0
 47 67  1  1        0
 48 68  1  6        0
 49 69  1  1        0
 50 70  1  6        0
 70 71  1  0        0
 18 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 74 78  1  1        0
 78 79  1  0        0
 80 79  1  6        0
 80 81  1  0        0
 81 82  1  0        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 80  1  0        0
 81 86  1  1        0
 82 87  1  6        0
 83 88  1  1        0
 84 89  1  6        0
 89 90  1  0        0
 75 91  1  6        0
 76 92  1  1        0
 77 93  1  6        0
 72 94  1  6        0
M  END
>  <Reference Substance (en)>
11-Oxomogroside V

>  <Product number>
80899

>  <CAS number>
126105-11-1

>  <Molecular formula>
C60H100O29

>  <Molecular weight>
1285.44

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80899

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)C(C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@
H]7[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O7)=O

$$$$
C4H8N2O3
  cdxl220010282517572D

  9  8  0  0  1  0  0  0  0  0999 V2000
   -0.3571   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0        0
  7  9  1  0        0
  2  7  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  6        0
  4  5  1  0        0
  4  6  2  0        0
M  END
>  <Reference Substance (en)>
L-Asparagine

>  <Product number>
80905

>  <CAS number>
70-47-3

>  <Molecular formula>
C4H8N2O3

>  <Molecular weight>
132.12

>  <Synonyms>
Aspartic acid amide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80905

>  <SMILES>
N[C@@H](CC(N)=O)C(O)=O

$$$$
C17H16O6
  cdxl220010282517572D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.6984   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  7 22  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 14 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 15 18  1  0        0
 10 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21  9  1  0        0
M  END
>  <Reference Substance (en)>
Byakangelicol

>  <Product number>
80906

>  <CAS number>
61046-59-1

>  <Molecular formula>
C17H16O6

>  <Molecular weight>
316.31

>  <Synonyms>
Heraclinin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.
Heracleum sp.
Murraya sp.
Peucedanum sp.
Stauranthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80906

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3OCC(O4)C4(C)C)=C3O1

$$$$
C16H16O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7815   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -2.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -2.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    2.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  7 12  1  0        0
 12 13  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  9  1  0        0
 13 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 19 21  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
Oxypeucedanin hydrate

>  <Product number>
80907

>  <CAS number>
24724-52-5

>  <Molecular formula>
C16H16O6

>  <Molecular weight>
304.30

>  <Synonyms>
Aviprin; Hydroxypeucedanin hydrate; Prangol; Prangolarin hydrate

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80907

>  <SMILES>
O=C1C=CC(C(OCC(C(C)(O)C)O)=C(C=CO2)C2=C3)=C3O1

$$$$
C15H18O3
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
    0.6867   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  1  0        0
  9  1  1  0        0
  1  2  1  0        0
  2  4  1  0        0
  3  4  1  0        0
  3  8  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
  8 14  1  0        0
  7 15  2  0        0
  4 16  1  1        0
 10 17  1  1        0
 13 18  1  6        0
 12 19  2  0        0
  9 20  1  6        0
M  END
>  <Reference Substance (en)>
alpha-Santonin

>  <Product number>
80931

>  <CAS number>
481-06-1

>  <Molecular formula>
C15H18O3

>  <Molecular weight>
246.31

>  <Synonyms>
Semenen

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80931

>  <SMILES>
CC1=C2[C@](OC([C@H]3C)=O)([H])[C@@]3([H])CC[C@@]2(C)C=CC1=O

$$$$
C11H12O7
  cdxl220010282517572D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -2.1396   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -1.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  1  6        0
 13 15  1  0        0
 13 16  2  0        0
  2 17  1  0        0
  8 18  1  6        0
M  END
>  <Reference Substance (en)>
(+)-Piscidic acid

>  <Product number>
80937

>  <CAS number>
35388-57-9

>  <Molecular formula>
C11H12O7

>  <Molecular weight>
256.21

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cimicifuga sp.
Opuntia sp.
Piscidia sp.
Quillaja sp.
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/piscidic-acid-80937

>  <SMILES>
OC([C@@]([C@H](O)C(O)=O)(O)CC1=CC=C(O)C=C1)=O

$$$$
C19H22N2O
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -2.8570    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  4  1  2  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  7 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 15 18  1  6        0
 12 19  1  6        0
 11 20  1  6        0
 17 21  1  1        0
 14 22  1  1        0
 22 21  1  0        0
 18 23  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Cinchonidine

>  <Product number>
80961

>  <CAS number>
485-71-2

>  <Molecular formula>
C19H22N2O

>  <Molecular weight>
294.40

>  <Synonyms>
Cinchovatine; alpha-Quinidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80961

>  <SMILES>
[H][C@]1(C[C@H]2[C@@H](C=C)C[N@@]1CC2)[C@H](O)C3=CC=NC4=C3C=CC=C4

$$$$
C20H24N2O2
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  1  9  1  1        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  6        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Quinine

>  <Product number>
80962

>  <CAS number>
130-95-0

>  <Molecular formula>
C20H24N2O2

>  <Molecular weight>
324.42

>  <Synonyms>
Chinine; 6'-Methoxycinchonidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80962

>  <SMILES>
C=C[C@H]1C[N@]2[C@]([H])([C@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C19H22N2O
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
    0.0110   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    0.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Cinchonine

>  <Product number>
80963

>  <CAS number>
118-10-5

>  <Molecular formula>
C19H22N2O

>  <Molecular weight>
294.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80963

>  <SMILES>
C=C[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=CC=C43)C[C@@H]1CC2

$$$$
C20H24N2O2
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Quinidine

>  <Product number>
80964

>  <CAS number>
56-54-2

>  <Molecular formula>
C20H24N2O2

>  <Molecular weight>
324.42

>  <Synonyms>
Chinidin; Cin-quin; Conchinine; Conquinine; Kinidin; Pitayine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80964

>  <SMILES>
C=C[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C20H26N2O2
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  1  9  1  1        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  6        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Dihydroquinine

>  <Product number>
80965

>  <CAS number>
522-66-7

>  <Molecular formula>
C20H26N2O2

>  <Molecular weight>
326.44

>  <Synonyms>
Hydroquinine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80965

>  <SMILES>
CC[C@H]1C[N@]2[C@]([H])([C@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C19H24N2O
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
    0.0110   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    0.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Dihydrocinchonine

>  <Product number>
80966

>  <CAS number>
485-65-4

>  <Molecular formula>
C19H24N2O

>  <Molecular weight>
296.41

>  <Synonyms>
Cinchonifine; Cinchotine; Hydrocinchonine; Pseudocinchonine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80966

>  <SMILES>
CC[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=CC=C43)C[C@@H]1CC2

$$$$
C20H26N2O2
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
    0.0110   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 13 24  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  1  9  1  6        0
  2 10  1  6        0
 10 11  1  0        0
  5 11  1  6        0
 16 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 17  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22  1  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Dihydroquinidine

>  <Product number>
80967

>  <CAS number>
1435-55-8

>  <Molecular formula>
C20H26N2O2

>  <Molecular weight>
326.44

>  <Synonyms>
Hydroconquinine; Hydroquinidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cinchona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80967

>  <SMILES>
CC[C@H]1C[N@]2[C@@]([H])([C@@H](O)C3=CC=NC4=CC=C(C=C43)OC)C[C@@H]1CC2

$$$$
C10H13N5O4
  cdxl220010282517572D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -1.1389   -0.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -0.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    1.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0        0
  1  7  2  0        0
  6  2  2  0        0
  2  4  1  0        0
  3  4  2  0        0
  6  7  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  2  0        0
  2 10  1  0        0
 11  8  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  1        0
 13 17  1  1        0
 14 18  1  6        0
 18 19  1  0        0
M  END
>  <Reference Substance (en)>
Adenosine

>  <Product number>
80977

>  <CAS number>
58-61-7

>  <Molecular formula>
C10H13N5O4 

>  <Molecular weight>
267.24

>  <Synonyms>
Adenine riboside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80977

>  <SMILES>
NC1=C(N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)C2=NC=N1

$$$$
C36H38N2O6
  cdxl220010282517572D

 46 52  0  0  1  0  0  0  0  0999 V2000
    0.7299   -3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -3.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    3.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    2.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    3.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    1.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -1.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -2.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    1.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -3.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -3.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    3.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 45 46  1  0        0
  2 43  1  0        0
 11 45  1  0        0
  5  1  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 16  2  0        0
 15 14  2  0        0
 14 11  1  0        0
 15 16  1  0        0
 15 20  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 17 21  1  1        0
 17 22  1  0        0
 18 23  1  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 12 30  1  0        0
 30 31  1  0        0
 27 38  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 33 37  1  0        0
  7 37  1  0        0
  4 38  1  0        0
  8 39  1  0        0
  7 40  1  1        0
  3 41  1  0        0
 36 42  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Curine

>  <Product number>
80979

>  <CAS number>
436-05-5

>  <Molecular formula>
C36H38N2O6

>  <Molecular weight>
594.71

>  <Synonyms>
 Aristolochine; (-)-Bebeerine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cissampelos sp.
Cleistopholis sp.
Cyclea sp.
Isolona sp.
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80979

>  <SMILES>
[H][C@@]1(CC2=CC=C3C=C2)C4=CC(OC5=CC(C[C@](N(C)CC6)([H])C7=C6C=C(C(O)=C7O3)OC)=CC=C5O)=C(C=C4CCN1C)OC

$$$$
C20H18O11
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.5061    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    2.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
  8 21  1  0        0
 22 21  1  6        0
 13 23  1  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 22  1  0        0
 24 29  1  1        0
 25 30  1  6        0
 26 31  1  6        0
M  END
>  <Reference Substance (en)>
Guaiaverin

>  <Product number>
80986

>  <CAS number>
22255-13-6

>  <Molecular formula>
C20H18O11

>  <Molecular weight>
434.36

>  <Synonyms>
Feniculin; Foeniculin; Guajaverin; 3,3',4',5,7-Pentahydroxyflavone 3-O-alpha-L-arabinopyranoside; Quercetin 3-O-alpha-L-arabinopyranoside

>  <Class>
Flavonoids

>  <Occurrence>
Epilobium sp.
Larix sp.
Psidium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80986

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C17H14O7
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.1302   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -0.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 13 21  1  0        0
 15 23  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Tricin

>  <Product number>
80987

>  <CAS number>
520-32-1

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
4',5,7-Trihydroxy 3',5'-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Avena sp.
Carex sp.
Lycopodium sp.
Medicago sp.
Rhodiola sp.
Veronica sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80987

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(OC)=C(O)C(OC)=C3)=C1

$$$$
C15H14O6
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
    1.0659    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  8  2  1  1        0
  4  9  1  0        0
  8 10  1  0        0
  8 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 18 19  1  0        0
 16 20  1  0        0
 12 21  1  6        0
M  END
>  <Reference Substance (en)>
(-)-Catechin

>  <Product number>
80992

>  <CAS number>
18829-70-4

>  <Molecular formula>
C15H14O6

>  <Molecular weight>
290.27

>  <Synonyms>
L-Catechin

>  <Class>
Flavonoids

>  <Occurrence>
Amomum sp.
Camellia sp.
Podocarpus sp.
Rhododendron sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80992

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C(O)C=C3O)=C3C[C@H]2O)C=C1O

$$$$
C41H28O27
  cdxl220010282517572D

 69 77  0  0  1  0  0  0  0  0999 V2000
   -0.8158    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038   -0.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    2.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    3.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    1.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    3.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    4.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426    3.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    1.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    1.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    2.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -0.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -0.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -3.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -4.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -3.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    1.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    3.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -0.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -2.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  3  7  1  1        0
  5  8  1  1        0
  1  9  1  1        0
  8 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
 11 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 16 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 21 27  1  6        0
 12 28  1  0        0
 28 29  2  0        0
 28 22  1  0        0
 24 30  2  0        0
 25 31  1  6        0
 26 32  1  0        0
 26 33  1  0        0
 25 34  1  0        0
 17 34  1  0        0
 18 35  1  0        0
 19 36  1  0        0
  7 37  1  0        0
 37 38  2  0        0
 37 39  1  0        0
 39 40  2  0        0
 40 41  1  0        0
 41 42  2  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 39  1  0        0
 43 45  1  0        0
 42 46  1  0        0
 41 47  1  0        0
 10 48  1  0        0
 48 49  2  0        0
 48 50  1  0        0
 50 51  2  0        0
 51 52  1  0        0
 52 53  2  0        0
 53 54  1  0        0
 54 55  2  0        0
 55 50  1  0        0
 51 56  1  0        0
 56 57  2  0        0
 57 58  1  0        0
 58 59  2  0        0
 59 60  1  0        0
 60 61  2  0        0
 61 56  1  0        0
 54 62  1  0        0
 53 63  1  0        0
 52 64  1  0        0
 61 65  1  0        0
 60 66  1  0        0
 59 67  1  0        0
 57 68  1  0        0
 68  9  1  0        0
 68 69  2  0        0
M  END
>  <Reference Substance (en)>
Geraniin

>  <Product number>
80994

>  <CAS number>
60976-49-0

>  <Molecular formula>
C41H28O27

>  <Molecular weight>
952.66

>  <Class>
Tannins

>  <Occurrence>
Alchornea sp. 
Aleurites sp.
Euphorbia sp.
Excoecaria sp.
Geranium sp.
Geum sp.
Mallotus sp.
Phyllanthus sp.
Ricinus sp.
Sapium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/80994

>  <SMILES>
O=C(C1=C([C@]2([H])C3=CC([C@](O)(O4)C2(O)O)=O)C4=C(O)C(O)=C1)O[C@@H]5[C@@H](OC6=O)[C@H](OC3=O)[C@@H](COC(C7=C(C8=C6C=C(O)C(O)=C8O)C(O)=C(O)C(O)=C7)=O)O[C@H]5OC(C9=CC(O)=C(O)C(O)=C9)=O

$$$$
C10H12O
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.4262    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  2 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
M  END
>  <Reference Substance (en)>
Estragole

>  <Product number>
82205

>  <CAS number>
140-67-0

>  <Molecular formula>
C10H12O

>  <Molecular weight>
148.21

>  <Synonyms>
p-Allylanisole; p-Allylphenyl methyl ether; Chavicol methyl ether; Isoanethole; p-Methoxyallylbenzene; Methyl chavicol

>  <Class>
Phenylpropanes

>  <Occurrence>
Foeniculum sp.
Illicium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82205

>  <SMILES>
C=CCC1=CC=C(C=C1)OC

$$$$
C42H64O19
  cdxl220010282517572D

 66 73  0  0  1  0  0  0  0  0999 V2000
    0.8736    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -0.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    0.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -1.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    0.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -4.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -5.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    2.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    2.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 65 66  1  0        0
 35 65  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  2  0        0
 21 23  2  0        0
 12 24  1  1        0
 11 25  1  1        0
  5 26  1  1        0
  4 27  1  1        0
  9 28  1  1        0
 10 29  1  6        0
  2 30  1  1        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 33 52  1  1        0
 38 53  1  1        0
 39 54  1  1        0
 41 55  1  1        0
 47 56  1  1        0
 49 57  1  1        0
 40 58  1  6        0
 48 59  1  6        0
 50 60  1  6        0
 31 61  1  6        0
 60 62  1  0        0
 26 63  2  0        0
 26 64  1  0        0
M  END
>  <Reference Substance (en)>
k-Strophanthoside

>  <Product number>
82206

>  <CAS number>
33279-57-1

>  <Molecular formula>
C42H64O19

>  <Molecular weight>
872.96

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82206

>  <SMILES>
O=C1OCC([C@H]2CC[C@]3(O)[C@]4([H])CC[C@]5(O)C[C@@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)O7)[C@H](C6)OC)CC[C@]5(C=O)[C@@]4([
H])CC[C@@]32C)=C1

$$$$
C7H14N2O3
  cdxl220010282517572D

 12 11  0  0  1  0  0  0  0  0999 V2000
   -1.4266    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    0.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  1 10  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  1  6  1  1        0
  4  7  2  0        0
  5  8  1  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
L-Theanine

>  <Product number>
82213

>  <CAS number>
3081-61-6

>  <Molecular formula>
C7H14N2O3

>  <Molecular weight>
174.20

>  <Synonyms>
N-Ethyl L-glutamine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82213

>  <SMILES>
N[C@@H](CCC(NCC)=O)C(O)=O

$$$$
C25H24O12
  cdxl220010282517572D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -5.3585    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  6  9  1  0        0
  1 10  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 14 12  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 15 20  1  1        0
 16 21  1  1        0
 18 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
 29 34  1  0        0
M  END
>  <Reference Substance (en)>
1,5-Dicaffeoylquinic acid

>  <Product number>
82221

>  <CAS number>
19870-46-3

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
1,3-Dicaffeoylquinic acid (CAS)

>  <Class>
Phenylpropanes

>  <Occurrence>
Achillea sp.
Arnica sp.
Cynara sp.
Foeniculum sp.
Helichrysum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82221

>  <SMILES>
OC1=CC(/C=C/C(O[C@H]2[C@H](O)[C@H](O)C[C@@](C2)(OC(/C=C/C3=CC(O)=C(O)C=C3)=O)C(O)=O)=O)=CC=C1O

$$$$
C32H46O8
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -4.3944   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    2.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    2.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 12 15  2  0        0
  2 16  2  0        0
 14 17  1  6        0
  1 18  1  1        0
 10 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 13 23  1  1        0
  3 24  1  0        0
  3 25  1  0        0
 21 26  1  6        0
 22 27  1  0        0
 27 28  1  1        0
 27 29  1  0        0
 27 30  1  0        0
 29 31  1  0        0
 29 32  2  0        0
 31 33  2  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 22 38  1  6        0
 35 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
  5 42  1  6        0
  9 43  1  1        0
M  END
>  <Reference Substance (en)>
Cucurbitacin B

>  <Product number>
82226

>  <CAS number>
6199-67-3

>  <Molecular formula>
C32H46O8

>  <Molecular weight>
558.71

>  <Synonyms>
Amarine

>  <Class>
Isoprenoids

>  <Occurrence>
Begonia sp.
Bolbostemma sp.
Bryonia sp.
Cayaponia sp.
Chrysosplenium sp.
Citrullus sp.
Conobea sp.
Cucumis sp.
Cucurbita sp.
Ecballium sp.
Hemsleya sp.
Licania sp.
Luffa sp.
Melonis sp.
Morierina sp.

Trichosanthes sp.
Wilbrandia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82226

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C[C@H](O)C(C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]4([H])C(C(/C=C/C(C)(C)OC(C)=O)=O)(C)O)[C@]4(C)C1)=O

$$$$
C8H8O3
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0712    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  8 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  8  9  2  0        0
M  END
>  <Reference Substance (en)>
Methyl salicylate

>  <Product number>
82239

>  <CAS number>
119-36-8

>  <Molecular formula>
C8H8O3

>  <Molecular weight>
152.15

>  <Synonyms>
2-Hydroxybenzoic acid methyl ester; Methyl o-hydroxybenzoate; Salicylic acid methyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
Filipendula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82239

>  <SMILES>
OC1=C(C(OC)=O)C=CC=C1

$$$$
C10H16O
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0303   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    1.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  2  0        0
  1  8  1  1        0
  7  9  1  0        0
  7 10  1  0        0
  5 11  2  0        0
M  END
>  <Reference Substance (en)>
R-(+)-Pulegone

>  <Product number>
82240

>  <CAS number>
89-82-7

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.23

>  <Synonyms>
(+)-p-Menth 4(8)-ene 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82240

>  <SMILES>
C[C@@H](C1)CCC(C1=O)=C(C)C

$$$$
C10H18O
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0696   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  1        0
  5  8  1  6        0
  8  9  1  0        0
  8 10  1  0        0
  6 11  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Menthone

>  <Product number>
82241

>  <CAS number>
14073-97-3

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82241

>  <SMILES>
C[C@H](CC[C@H]1C(C)C)CC1=O

$$$$
C26H29ClO16
  cdxl220010282517572D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -3.1065    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    1.9760    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4704    1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    3.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -1.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -3.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -3.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.8668    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 13 22  1  0        0
 15 23  1  0        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 21  1  0        0
 27 29  1  6        0
 25 30  1  6        0
 24 31  1  1        0
 26 32  1  1        0
 29 33  1  0        0
 31 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 37 40  1  6        0
 39 41  1  6        0
 34 42  1  6        0
 38 43  1  1        0
M  CHG  2  10   1  44  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-sambubioside chloride

>  <Product number>
82249

>  <CAS number>
53158-73-9

>  <Molecular formula>
C26H29O16Cl

>  <Molecular weight>
632.96

>  <Class>
Flavonoids

>  <Occurrence>
Hibiscus sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82249

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O[C@]5([H])OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1O.[Cl-]

$$$$
C6H6O6
  cdxl220010282517572D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.3573    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0        0
  4  6  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10 11  2  0        0
 10 12  1  0        0
  2  4  1  0        0
  3  7  1  0        0
  1 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
M  END
>  <Reference Substance (en)>
trans-Aconitic acid

>  <Product number>
82257

>  <CAS number>
4023-65-8

>  <Molecular formula>
C6H6O6

>  <Molecular weight>
174.11

>  <Class>
Organic acids & Esters

>  <Occurrence>
Agropyron sp.
Asarum sp.
Bromus sp.
Cichorium sp.
Dactylis sp.
Delphinium sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82257

>  <SMILES>
O=C(/C(CC(O)=O)=C/C(O)=O)O

$$$$
C31H52O
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -2.5747   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -1.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    1.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  2 34  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
  9 24  1  6        0
 10 25  1  1        0
 14 26  1  6        0
 21 27  1  0        0
 21 28  1  0        0
 13 29  1  1        0
 18 30  1  1        0
  6 31  1  6        0
  3 32  1  0        0
  3 33  1  0        0
M  END
>  <Reference Substance (en)>
Miliacin

>  <Product number>
82261

>  <CAS number>
5945-45-9

>  <Molecular formula>
C31H52O

>  <Molecular weight>
440.76

>  <Class>
Isoprenoids

>  <Occurrence>
Panicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82261

>  <SMILES>
C[C@]12CC[C@@H](C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@]5(C)C4=CC(C)(C)CC5)OC

$$$$
C20H30O3
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -2.5419    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  3 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 12 11  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  0        0
 16 15  1  0        0
 15 17  2  0        0
  3 18  1  1        0
  4 19  1  1        0
 10 20  1  1        0
  5 21  1  6        0
 12 22  1  0        0
M  END
>  <Reference Substance (en)>
Steviol

>  <Product number>
82262

>  <CAS number>
471-80-7

>  <Molecular formula>
C20H30O3

>  <Molecular weight>
318.46

>  <Synonyms>
13-Hydroxykaurenoic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82262

>  <SMILES>
C=C1[C@@]2(O)C[C@]3(C1)CC[C@]4([H])[C@](CCC[C@@]4(C)[C@]3([H])CC2)(C)C(O)=O

$$$$
C22H16O12
  cdxl220010282517572D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0388   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    0.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    2.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -2.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0        0
 30 32  1  0        0
 33 34  2  0        0
 33 35  1  0        0
  9 30  1  0        0
 28 33  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  2  1  0        0
  5 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15  6  1  0        0
  4 16  2  0        0
 11 17  1  0        0
 17 18  1  0        0
 10 19  1  0        0
  8 20  1  0        0
 15 21  1  0        0
 21 22  2  0        0
 14 23  1  0        0
 12 24  1  0        0
 18 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 21 29  1  0        0
M  END
>  <Reference Substance (en)>
Fumarprotocetraric acid

>  <Product number>
82266

>  <CAS number>
489-50-9

>  <Molecular formula>
C22H16O12

>  <Molecular weight>
472.36

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cetraria sp.
Cladonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82266

>  <SMILES>
O=C1OC2=C(C(C)=C(C(O)=C2COC(/C=C/C(O)=O)=O)C(O)=O)OC3=C1C(C)=CC(O)=C3C=O

$$$$
C28H36O15
  cdxl220010282517572D

 44 47  0  0  1  0  0  0  0  0999 V2000
    3.5695   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -2.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -2.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    2.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    1.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
  4 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 13  2  0        0
 12 11  2  0        0
 11  8  1  0        0
 12 13  1  0        0
 12 16  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 17  2  0        0
 10 18  1  0        0
  8 19  1  0        0
 15 20  1  0        0
 20  1  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  1        0
 21 28  1  1        0
 22 29  1  6        0
 24 30  1  6        0
 28 31  1  0        0
 25 19  1  1        0
 30 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 37 38  1  6        0
 36 39  1  6        0
 34 40  1  6        0
 32 41  1  6        0
 35 42  1  1        0
M  END
>  <Reference Substance (en)>
Neohesperidin dihydrochalcone

>  <Product number>
82289

>  <CAS number>
20702-77-6

>  <Molecular formula>
C28H36O15

>  <Molecular weight>
612.59

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82289

>  <SMILES>
OC(C=C(CCC(C1=C(O)C=C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1O)=O)C=C4)=C4OC

$$$$
C20H26O3
  cdxl220010282517572D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.7291    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  2  0        0
 13 14  2  0        0
  2 15  1  0        0
  6 16  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 15 23  1  1        0
  2 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 10 22  1  6        0
 14 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 13  1  0        0
M  END
>  <Reference Substance (en)>
Kahweol

>  <Product number>
82293

>  <CAS number>
6894-43-5

>  <Molecular formula>
C20H26O3

>  <Molecular weight>
314.43

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82293

>  <SMILES>
OC[C@]1(O)[C@]2([H])CC[C@]3([H])[C@](CC[C@@]4([H])[C@@]3(C)C=CC5=C4C=CO5)(C1)C2

$$$$
C20H28O3
  cdxl220010282517572D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.7291    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    1.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
  2 15  1  0        0
  6 16  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 15 23  1  1        0
  2 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 10 22  1  6        0
 14 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 13  1  0        0
M  END
>  <Reference Substance (en)>
Cafestol

>  <Product number>
82294

>  <CAS number>
469-83-0

>  <Molecular formula>
C20H28O3

>  <Molecular weight>
316.44

>  <Synonyms>
Cafesterol

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82294

>  <SMILES>
OC[C@]1(O)[C@]2([H])CC[C@]3([H])[C@](CC[C@@]4([H])[C@@]3(C)CCC5=C4C=CO5)(C1)C2

$$$$
C25H41NO9
  cdxl220010282517572D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -0.9841    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -0.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    0.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    2.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    2.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 33 34  1  0        0
 35 36  1  0        0
 37 38  1  0        0
  3 31  1  6        0
 13 33  1  0        0
 21 35  1  1        0
 15 37  1  6        0
  1  2  1  0        0
  1  6  1  0        0
  3  4  1  0        0
  5  7  1  6        0
  2  8  1  0        0
  1  9  1  1        0
  8 10  1  0        0
 11 12  1  0        0
  6 13  1  1        0
  6 14  1  0        0
 14 10  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 18 19  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 23 24  1  1        0
 22 25  1  0        0
 20 26  1  6        0
 17 27  1  1        0
 16  8  1  0        0
 19 28  1  0        0
 18 30  1  1        0
  2 19  1  0        0
  2  3  1  0        0
  6  5  1  0        0
 11 10  1  0        0
  5  4  1  0        0
 22 29  1  6        0
 19 29  1  6        0
 18 17  1  0        0
M  END
>  <Reference Substance (en)>
Aconine

>  <Product number>
82295

>  <CAS number>
509-20-6

>  <Molecular formula>
C25H41NO9

>  <Molecular weight>
499.59

>  <Synonyms>
Jesaconine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82295

>  <SMILES>
O[C@H]1[C@]2(COC)[C@@]([H])([C@H](C3[C@@]([C@]4([H])[C@]56[H])(O)[C@@H](O)[C@@H]([C@@](O)(C6)[C@@H]4O)OC)OC)C5([C@H](C1)OC)C3N(CC)C2

$$$$
C15H24O2
  cdxl220010282517572D

 18 20  0  0  1  0  0  0  0  0999 V2000
    0.7679    1.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  5  9  2  0        0
  8 10  1  0        0
  6 11  1  1        0
  8 12  1  6        0
  3 12  1  6        0
 11 13  1  0        0
 11 14  1  0        0
  3 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  2  1  0        0
 15 18  1  6        0
M  END
>  <Reference Substance (en)>
Curcumol

>  <Product number>
82299

>  <CAS number>
4871-97-0

>  <Molecular formula>
C15H24O2

>  <Molecular weight>
236.36

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82299

>  <SMILES>
[H][C@@]12[C@@]3([C@@H](C)CC2)C[C@@H](C(C)C)[C@](O)(O3)CC1=C

$$$$
C6H14N4O2
  cdxl220010282517572D

 12 11  0  0  1  0  0  0  0  0999 V2000
    1.4291    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  2 10  1  0        0
  2  1  1  6        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
  7  5  1  0        0
  8  6  2  0        0
  8  7  1  0        0
  9  8  1  0        0
M  END
>  <Reference Substance (en)>
L-Arginine

>  <Product number>
82307

>  <CAS number>
74-79-3

>  <Molecular formula>
C6H14N4O2

>  <Molecular weight>
174.20

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82307

>  <SMILES>
N[C@@H](CCCNC(N)=N)C(O)=O

$$$$
C15H8O5
  cdxl220010282517572D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 13  2  0        0
 15 18  1  0        0
 10 19  2  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Coumestrol

>  <Product number>
82308

>  <CAS number>
479-13-0

>  <Molecular formula>
C15H8O5

>  <Molecular weight>
268.22

>  <Synonyms>
Coumesterol

>  <Class>
Phenylpropanes

>  <Occurrence>
Brassica sp.
Medicago sp.
Phaseolus sp.
Spinacia sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82308

>  <SMILES>
OC1=CC=C(C2=C(C(O3)=O)C4=CC=C(O)C=C4O2)C3=C1

$$$$
C21H24O8
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -3.9302   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    1.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
 25 28  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  1  8  1  6        0
  3  9  1  6        0
  4 10  1  1        0
  2 11  1  1        0
  9 12  1  0        0
  7 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 15 19  1  0        0
 17 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
M  END
>  <Reference Substance (en)>
Desoxyrhaponticin

>  <Product number>
82310

>  <CAS number>
30197-14-9

>  <Molecular formula>
C21H24O8

>  <Molecular weight>
404.41

>  <Synonyms>
3,5-Dihydroxy 4'-methoxystilbene 3-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82310

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(C=C3)OC)=C2)[C@@H]1O

$$$$
C36H51NO11
  cdxl220010282517572D

 52 59  0  0  1  0  0  0  0  0999 V2000
   -0.5528   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -2.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -1.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -0.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -1.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -2.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    0.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -0.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    0.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736   -1.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  1  0        0
 51 52  1  0        0
 25 49  1  0        0
 26 51  1  0        0
  1  6  1  0        0
  1  4  1  0        0
  5  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 11  9  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 35  1  0        0
 34 12  1  0        0
  4 16  1  1        0
 10 17  1  1        0
  5 18  1  1        0
  1 19  1  1        0
 16 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 21  1  0        0
  6 28  1  1        0
  1 29  1  0        0
  9 29  1  6        0
 12 30  1  6        0
 13 31  1  6        0
 34 32  1  1        0
 15 33  1  1        0
 34 35  1  0        0
 34 37  1  0        0
 35 36  1  0        0
 36 39  1  0        0
 38 37  1  0        0
 38 39  1  0        0
 38 43  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 35 44  1  6        0
 42 45  1  1        0
 39 46  1  6        0
 36 47  1  1        0
 36 48  1  6        0
M  END
>  <Reference Substance (en)>
Veratridine

>  <Product number>
82325

>  <CAS number>
71-62-5

>  <Molecular formula>
C36H51NO11

>  <Molecular weight>
673.80

>  <Synonyms>
Veracevine veratrate; 3-Veratroylveracevine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Schoenocaulon sp.
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82325

>  <SMILES>
[H][C@@]12CC[C@]3([H])[C@](O)(O4)[C@@H](OC(C5=CC=C(C(OC)=C5)OC)=O)CC[C@]3(C)[C@@]14C[C@]6(O)[C@@]2(O)C[C@H](O)[C@@]([C@@](O)(C)[C@@](CC[C@H](C)C7)([H])N7C8)(O)[C@]68[H]

$$$$
C10H16
  cdxl220010282517572D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.8580   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  1 10  2  0        0
M  END
>  <Reference Substance (en)>
Sabinene

>  <Product number>
82342

>  <CAS number>
3387-41-5

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Synonyms>
4(10)-Thujene

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Eucalyptus sp.
Melaleuca sp.
Myristica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82342

>  <SMILES>
CC(C)C12CCC(C1C2)=C

$$$$
C9H8O3
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.1420   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  4 12  1  0        0
M  END
>  <Reference Substance (en)>
trans-o-Coumaric acid

>  <Product number>
82343

>  <CAS number>
614-60-8

>  <Molecular formula>
C9H8O3

>  <Molecular weight>
164.16

>  <Synonyms>
trans-2-Hydroxycinnamic acid; (E)-3-(2-Hydroxyphenyl)acrylic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Melilotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82343

>  <SMILES>
OC(/C=C/C1=CC=CC=C1O)=O

$$$$
C22H22O9
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.4250    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 14 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
 19 18  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 21 25  1  6        0
 23 26  1  6        0
 22 27  1  1        0
 20 28  1  1        0
 26 29  1  0        0
M  END
>  <Reference Substance (en)>
Ononin

>  <Product number>
82359

>  <CAS number>
486-62-4

>  <Molecular formula>
C22H22O9

>  <Molecular weight>
430.41

>  <Synonyms>
Formononetin 7-glucoside; 7-Hydroxy 4'-methoxyisoflavone 7-glucoside; Ononoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82359

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(C=C4)OC

$$$$
C28H34O7
  cdxl220010282517572D

 37 42  0  0  1  0  0  0  0  0999 V2000
   -0.3572    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -0.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    2.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  2 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  3  1  0        0
 11 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 10 19  1  6        0
  5 20  1  6        0
  8 21  2  0        0
  4 22  1  1        0
  7 22  1  1        0
  3 23  1  1        0
  2 24  1  6        0
 14 25  1  6        0
 12 26  1  6        0
 11 27  1  1        0
 17 28  2  0        0
 18 29  1  0        0
 18 30  1  0        0
 19 31  2  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 19  1  0        0
 25 35  1  0        0
 35 36  1  0        0
 35 37  2  0        0
M  END
>  <Reference Substance (en)>
Gedunin

>  <Product number>
82370

>  <CAS number>
2753-30-2

>  <Molecular formula>
C28H34O7

>  <Molecular weight>
482.57

>  <Class>
Isoprenoids

>  <Occurrence>
Azadirachta sp.
Carapa sp.
Cedrela sp.
Khaya sp.
Melia sp.
Xylocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82370

>  <SMILES>
C[C@]12[C@@]([C@H]3C(O[C@H]2C4=COC=C4)=O)(O3)[C@@]5(C)[C@]([C@](C=CC(C6(C)C)=O)(C)[C@@]6([H])C[C@H]5OC(C)=O)([H])CC1

$$$$
C6H6O2
  cdxl220010282517572D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.3766    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
M  END
>  <Reference Substance (en)>
Catechol

>  <Product number>
82372

>  <CAS number>
120-80-9

>  <Molecular formula>
C6H6O2

>  <Molecular weight>
110.11

>  <Synonyms>
1,2-Benzenediol; 1,2-Dihydroxybenzene; 2-Hydroxyphenol; Pyrocatechin; Pyrocatechol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82372

>  <SMILES>
OC1=C(O)C=CC=C1

$$$$
C17H23NO3
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.7828    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    1.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 10 13  1  6        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  9 19  2  0        0
  6 20  1  6        0
  2 20  1  6        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Hyoscyamine sulfate

>  <Product number>
82389

>  <CAS number>
620-61-1

>  <Molecular formula>
C17H23NO3 × 0.5 H2SO4

>  <Molecular weight>
338.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Duboisia sp.
Hyoscyamus sp.
Scopolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82389

>  <SMILES>
OC[C@H](C1=CC=CC=C1)C(O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2)=O

$$$$
C20H30O3
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -1.9864   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -1.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -2.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  3 23  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  9 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 13 15  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 15 17  1  0        0
  9 18  1  1        0
 18 15  1  1        0
 10 19  1  1        0
  5 20  1  6        0
  6 21  1  1        0
  3 22  1  1        0
M  END
>  <Reference Substance (en)>
Isosteviol

>  <Product number>
82395

>  <CAS number>
27975-19-5

>  <Molecular formula>
C20H30O3

>  <Molecular weight>
318.46

>  <Synonyms>
Ketoisostevic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82395

>  <SMILES>
O=C1C[C@]2(C3)CC[C@]4([H])[C@](CCC[C@@]4(C)[C@]2([H])CC[C@@]13C)(C)C(O)=O

$$$$
C37H58O18
  cdxl220010282517572D

 61 67  0  0  1  0  0  0  0  0999 V2000
   -5.4124   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -3.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -3.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -2.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -1.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -0.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -1.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    2.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -3.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -3.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -2.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    4.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    3.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    1.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    4.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    2.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -4.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -4.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 59 60  2  0        0
 59 61  1  0        0
  3 59  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
  3 18  1  1        0
  4 19  1  1        0
 10 20  1  1        0
  5 21  1  6        0
 12 22  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 22 23  1  0        0
 28 29  1  6        0
 27 30  1  1        0
 26 31  1  6        0
 25 32  1  1        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 23 39  1  6        0
 33 40  1  6        0
 38 41  1  6        0
 35 42  1  1        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 29 44  1  0        0
 32 49  1  0        0
 42 50  1  0        0
 36 51  1  6        0
 37 52  1  1        0
 48 53  1  6        0
 47 54  1  1        0
 46 55  1  6        0
 45 56  1  1        0
 53 57  1  0        0
 44 58  1  1        0
M  END
>  <Reference Substance (en)>
Rebaudioside B

>  <Product number>
82396

>  <CAS number>
58543-17-2

>  <Molecular formula>
C38H60O18

>  <Molecular weight>
804.89

>  <Synonyms>
Stevioside a4

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82396

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@](CCC[C@@]7([H])[C@]6([H])CC2)
(C)C(O)=O

$$$$
C43H68O22
  cdxl220010282517572D

 71 78  0  0  1  0  0  0  0  0999 V2000
   -4.0314   -3.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2803   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -3.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -3.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963   -2.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -2.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    1.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -1.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    1.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    3.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -2.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    4.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    3.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  2  1  0        0
  4  8  1  1        0
  6  9  1  1        0
  5 10  1  6        0
  7 11  1  6        0
  8 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 24 27  1  0        0
 21 28  1  1        0
 28 27  1  0        0
 27 29  2  0        0
 15 30  1  0        0
 15 31  1  1        0
 16 32  1  1        0
 22 33  1  1        0
 17 34  1  6        0
 24 35  1  6        0
 30 36  2  0        0
  1 30  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 35 37  1  0        0
 42 43  1  6        0
 41 44  1  1        0
 40 45  1  6        0
 39 46  1  1        0
 44 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 37 53  1  6        0
 47 54  1  6        0
 52 55  1  6        0
 49 56  1  1        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 57  1  0        0
 43 58  1  0        0
 46 63  1  0        0
 56 64  1  0        0
 50 65  1  6        0
 51 66  1  1        0
 62 67  1  1        0
 61 68  1  6        0
 60 69  1  1        0
 59 70  1  1        0
 58 71  1  1        0
M  END
>  <Reference Substance (en)>
Rebaudioside C

>  <Product number>
82397

>  <CAS number>
63550-99-2

>  <Molecular formula>
C44H70O22

>  <Molecular weight>
951.03

>  <Synonyms>
Dulcoside B

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82397

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]2(C)CCC[C@]3([H])[C@]2([H])CC[C@]4(C5)[C@@]3([H])CC[C@](C5=C)(O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C
@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C4)=O

$$$$
C49H78O28
  cdxl220010282517572D

 84 92  0  0  1  0  0  0  0  0999 V2000
   -4.0313   -2.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -1.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2803   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -2.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    0.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    1.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    3.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    2.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    4.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    4.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    5.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963    0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    5.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    3.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    6.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    4.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -5.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -5.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -4.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056   -4.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -6.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170   -3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -5.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -6.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  2  1  0        0
  4  8  1  1        0
  6  9  1  1        0
  5 10  1  6        0
  7 11  1  6        0
  8 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 24 27  1  0        0
 21 28  1  1        0
 28 27  1  0        0
 27 29  2  0        0
 15 30  1  0        0
 15 31  1  1        0
 16 32  1  1        0
 22 33  1  1        0
 17 34  1  6        0
 24 35  1  6        0
 30 36  2  0        0
  1 30  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 35 37  1  0        0
 42 43  1  6        0
 41 44  1  1        0
 40 45  1  6        0
 39 46  1  1        0
 44 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 37 53  1  6        0
 47 54  1  6        0
 52 55  1  6        0
 49 56  1  1        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 57  1  0        0
 43 58  1  0        0
 46 63  1  0        0
 56 64  1  0        0
 50 65  1  6        0
 51 66  1  1        0
 62 67  1  6        0
 61 68  1  1        0
 60 69  1  6        0
 59 70  1  1        0
 67 71  1  0        0
 58 72  1  1        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 78  1  0        0
 78 73  1  0        0
 78 79  1  1        0
 74 80  1  1        0
 77 81  1  1        0
 73 82  1  6        0
 75 83  1  6        0
 83 84  1  0        0
 11 77  1  0        0
M  END
>  <Reference Substance (en)>
Rebaudioside D

>  <Product number>
82398

>  <CAS number>
63279-13-0

>  <Molecular formula>
C50H80O28

>  <Molecular weight>
1129.17

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82398

>  <SMILES>
O[C@H]([C@H]1O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]3(C)CCC[C@]4([H])[C@]3([H])CC[C@]5(C6)[C@@]4([H])CC[C@](C6=C)(O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]8([H])
O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C5)=O

$$$$
C32H50O13
  cdxl220010282517572D

 49 54  0  0  1  0  0  0  0  0999 V2000
   -3.0706   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    2.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  2  0        0
 47 49  1  0        0
  3 47  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
  3 18  1  1        0
  4 19  1  1        0
 10 20  1  1        0
  5 21  1  6        0
 12 22  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 22 25  1  0        0
 24 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 32 36  1  1        0
 36 37  1  0        0
 33 38  1  6        0
 34 39  1  1        0
 35 40  1  6        0
 30 41  1  6        0
 23 42  1  1        0
 28 43  1  6        0
 27 44  1  1        0
 44 45  1  0        0
 25 46  1  6        0
M  END
>  <Reference Substance (en)>
Steviolbioside

>  <Product number>
82399

>  <CAS number>
41093-60-1

>  <Molecular formula>
C32H50O13

>  <Molecular weight>
642.74

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82399

>  <SMILES>
C=C1[C@@]2(O[C@@]3([H])[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C[C@]5(C1)CC[C@]6([H])[C@](CCC[C@@]6(C)[C@]5([H])CC2)(C)C(O)=O

$$$$
C39H62O16
  cdxl220010282517572D

 59 65  0  0  1  0  0  0  0  0999 V2000
   -1.4627   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -2.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -3.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -3.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656    2.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    2.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  9 15  1  1        0
  3 16  1  1        0
  4 17  1  1        0
 10 18  1  1        0
  5 19  1  6        0
 12 20  1  0        0
 20 15  1  0        0
 20 21  2  0        0
  3 22  1  0        0
 22 23  2  0        0
 12 24  1  6        0
 22 25  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 31 32  1  6        0
 30 33  1  1        0
 29 34  1  6        0
 28 35  1  1        0
 35 36  1  0        0
 32 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  6        0
 40 44  1  1        0
 41 45  1  6        0
 42 46  1  6        0
 37 47  1  6        0
 26 48  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 52 25  1  1        0
 54 55  1  1        0
 55 56  1  0        0
 49 57  1  6        0
 50 58  1  1        0
 51 59  1  6        0
M  END
>  <Reference Substance (en)>
Dulcoside A

>  <Product number>
82417

>  <CAS number>
64432-06-0

>  <Molecular formula>
C38H60O17

>  <Molecular weight>
788.89

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82417

>  <SMILES>
C[C@@]1(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)C2)=O)CCC[C@]3(C)[C@]1([H])CC[C@]4(CC5=C)[C@@]3([H])CC[C@]5(O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@]7([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7
O)C4

$$$$
C15H25NO5
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -3.1649    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 16 22  1  0        0
 17 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Intermedine

>  <Product number>
82424

>  <CAS number>
10285-06-0

>  <Molecular formula>
C15H25NO5

>  <Molecular weight>
299.37

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Lithospermum sp.
Symphythum sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82424

>  <SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C13H14O4
  cdxl220010282517572D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -0.7121   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  8 11  1  1        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  7 15  1  0        0
 15 16  1  0        0
 15 17  2  0        0
M  END
>  <Reference Substance (en)>
1'-Acetoxychavicol acetate

>  <Product number>
82458

>  <CAS number>
52946-22-2

>  <Molecular formula>
C13H14O4

>  <Molecular weight>
234.25

>  <Synonyms>
Galangal acetate

>  <Class>
Phenylpropanes

>  <Occurrence>
Alpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82458

>  <SMILES>
C=C[C@H](OC(C)=O)C1=CC=C(OC(C)=O)C=C1

$$$$
C12H14O3
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.7153    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  6 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  7 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
M  END
>  <Reference Substance (en)>
Acetyleugenol

>  <Product number>
82460

>  <CAS number>
93-28-7

>  <Molecular formula>
C12H14O3

>  <Molecular weight>
206.24

>  <Synonyms>
Eugenol acetate

>  <Class>
Phenylpropanes

>  <Occurrence>
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82460

>  <SMILES>
C=CCC1=CC=C(OC(C)=O)C(OC)=C1

$$$$
C19H28O12
  cdxl220010282517572D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -1.1140   -0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    0.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -2.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -2.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    3.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0        0
  8 33  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  3  8  1  0        0
  8  9  2  0        0
  5 10  1  1        0
  6 11  1  1        0
  7 12  1  0        0
  6 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 15 16  1  0        0
 15 17  1  1        0
 17 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 13 21  1  1        0
 12 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 12  1  0        0
 12 27  1  6        0
 26 28  1  6        0
 24 29  1  6        0
 25 30  1  1        0
 23 31  1  1        0
 31 32  1  0        0
M  END
>  <Reference Substance (en)>
8-Acetylshanzhiside methyl ester

>  <Product number>
82461

>  <CAS number>
57420-46-9

>  <Molecular formula>
C19H28O12

>  <Molecular weight>
448.42

>  <Synonyms>
Barlerin; Umbroside

>  <Class>
Isoprenoids

>  <Occurrence>
Aster sp.
Barleria sp.
Lamiophlomis sp.
Lamium sp.
Mussaenda sp.
Phlomis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82461

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1([C@H](O)C[C@@]3(OC(C)=O)C)[H])OC

$$$$
C21H24N2O3
  cdxl220010282517572D

 29 33  0  0  1  0  0  0  0  0999 V2000
   -0.4705   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    1.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    0.5939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    0.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -1.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
 19 28  1  0        0
  1  2  2  0        0
  2  4  1  0        0
  1  6  1  0        0
  5  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
  6 15  1  6        0
 10 16  1  6        0
  9 17  1  1        0
 14 18  1  6        0
 11 19  1  0        0
 19 20  2  0        0
  2 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23  1  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
M  END
>  <Reference Substance (en)>
Ajmalicine 

>  <Product number>
82463

>  <CAS number>
483-04-5

>  <Molecular formula>
C21H24N2O3

>  <Molecular weight>
352.43

>  <Synonyms>
Circolene; Raubasine; Tetrahydroserpentine; Vincaine; Vinceine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Catharanthus sp.
Lycorma sp.
Mitragyna sp.
Pausinystalia sp.
Rauvolfia sp.
Uncaria sp.
Vinca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82463

>  <SMILES>
[H][C@]12C3=C(C(C=CC=C4)=C4N3)CCN1C[C@@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C2

$$$$
C32H50O5
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -3.6501   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -1.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -2.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -1.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  2  0        0
  3 16  1  0        0
  3 17  1  0        0
  5 18  1  1        0
  9 19  1  1        0
 12 20  1  1        0
 14 21  1  1        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 27  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 24 28  1  1        0
 28 29  1  0        0
 29 30  2  0        0
 29 31  1  0        0
 10 32  1  6        0
  6 33  1  6        0
 25 34  1  6        0
 14 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 13  2  0        0
 27 38  1  0        0
 27 39  1  0        0
 22 37  1  0        0
 22 40  1  6        0
M  END
>  <Reference Substance (en)>
Alisol B 23-acetate

>  <Product number>
82464

>  <CAS number>
26575-95-1

>  <Molecular formula>
C32H50O5

>  <Molecular weight>
514.74

>  <Synonyms>
23-Acetylalismol B; 23-Acetylalisol B

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82464

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC[C@@]3(C)[C@@]2([H])[C@@H](O)CC4=C([C@H](C)C[C@H](OC(C)=O)[C@]5([H])C(C)(C)O5)CC[C@]34C)([H])C1(C)C

$$$$
C42H65NO16
  cdxl220010282517572D

 64 69  0  0  1  0  0  0  0  0999 V2000
    1.4437   -3.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -4.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    3.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    1.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -3.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -2.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    4.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    4.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 56 57  2  0        0
 56 58  1  0        0
 59 60  2  0        0
 59 61  1  0        0
 62 63  2  0        0
 62 64  1  0        0
  2 56  1  0        0
 38 59  1  1        0
 47 62  1  6        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  2  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  1  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  2  0        0
 12 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 13  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 19  1  0        0
  2 24  1  1        0
  6 25  1  6        0
 12 26  1  6        0
 19 27  1  6        0
  5 28  1  6        0
 21 29  1  6        0
 20 30  1  0        0
 20 31  1  0        0
 14 32  2  0        0
 10 33  1  1        0
 13 34  1  1        0
 18 35  1  1        0
 29 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 41 42  1  6        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 40 49  1  1        0
 43 50  1  1        0
 44 51  1  1        0
 46 52  1  1        0
 36 53  1  1        0
 39 54  1  6        0
 45 55  1  6        0
M  END
>  <Reference Substance (en)>
Glycyrrhizin ammonium salt

>  <Product number>
82467

>  <CAS number>
53956-04-0

>  <Molecular formula>
C42H62O16 × NH3

>  <Molecular weight>
839.98

>  <Synonyms>
Ammonium glycyrrhizate; 18beta-Glycyrrhizic acid ammonium salt; Monoammonium glycyrrhizate

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82467

>  <SMILES>
C[C@@]1(CC[C@@](CC[C@]([C@@]2(C)[C@@]3([H])[C@]4(C)[C@@](C(C)(C)[C@@H](O[C@@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)C(O)=O)C(O)=O)CC4)([H])CC2)(C)C7=CC3=O)(
C)[C@@]7([H])C1)C(O)=O.N

$$$$
C8H14BrNO2
  cdxl220010282517572D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.0713   -0.5647    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  9 11  1  0        0
  2  3  2  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  1  0        0
  2  9  1  0        0
  9 10  2  0        0
M  END
>  <Reference Substance (en)>
Arecoline hydrobromide

>  <Product number>
82470

>  <CAS number>
300-08-3

>  <Molecular formula>
C8H13NO2 × HBr

>  <Molecular weight>
236.11

>  <Synonyms>
Taeniolin

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82470

>  <SMILES>
CN1CCC=C(C(OC)=O)C1.Br

$$$$
C17H11NO4
  cdxl220010282517572D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -2.4687   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    2.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    1.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -1.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -2.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 11  2  0        0
  8  5  1  0        0
  8 10  1  0        0
 12  9  1  0        0
  9 17  2  0        0
 16  8  2  0        0
 10 11  1  0        0
 12 10  2  0        0
 16 17  1  0        0
 14 15  1  0        0
 13 14  1  0        0
 15 16  1  0        0
 17 13  1  0        0
 11 18  1  0        0
 18 19  1  0        0
 19 12  1  0        0
 19 20  2  0        0
M  END
>  <Reference Substance (en)>
Aristolactam 

>  <Product number>
82471

>  <CAS number>
13395-02-3

>  <Molecular formula>
C17H11NO4

>  <Molecular weight>
293.28

>  <Synonyms>
Aristololactam

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82471

>  <SMILES>
O=C1NC2=CC3=C(C=CC=C3C4=C5C(OCO5)=CC1=C42)OC

$$$$
C36H58O10
  cdxl220010282517572D

 49 54  0  0  1  0  0  0  0  0999 V2000
   -4.2854   -0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034   -0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -2.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -2.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  1 23  1  6        0
  6 24  1  6        0
 14 25  1  6        0
  2 26  1  1        0
  5 27  1  1        0
 10 28  1  1        0
 17 29  1  1        0
 18 30  1  1        0
 22 31  1  6        0
 21 32  1  0        0
 21 33  1  0        0
  9 34  1  6        0
  3 35  1  0        0
  3 36  1  0        0
 30 37  2  0        0
 30 38  1  0        0
 39 38  1  1        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 44 45  1  6        0
 42 46  1  6        0
 43 47  1  1        0
 41 48  1  1        0
 48 49  1  0        0
M  END
>  <Reference Substance (en)>
Arjunetin

>  <Product number>
82472

>  <CAS number>
31297-79-7 

>  <Molecular formula>
C36H58O10

>  <Molecular weight>
650.85

>  <Synonyms>
24-Deoxysericoside

>  <Class>
Isoprenoids

>  <Occurrence>
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82472

>  <SMILES>
O[C@H]1[C@H](O)C(C)(C)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])[C@H](O)C(C)(C)CC5)([H])[C@]3(C)C1

$$$$
C30H48O6
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -2.8571   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -2.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    2.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 18 37  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  3 23  1  0        0
  1 24  1  6        0
  6 25  1  6        0
 14 26  1  6        0
  2 27  1  1        0
 23 28  1  0        0
  3 29  1  1        0
  5 30  1  1        0
 10 31  1  1        0
 17 32  1  1        0
 22 33  1  6        0
 21 34  1  0        0
 21 35  1  0        0
  9 36  1  6        0
M  END
>  <Reference Substance (en)>
Arjungenin

>  <Product number>
82473

>  <CAS number>
58880-25-4

>  <Molecular formula>
C30H48O6

>  <Molecular weight>
504.71

>  <Synonyms>
Arjugenin; 2alpha,19alpha,23-Trihydroxyoleanolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82473

>  <SMILES>
O[C@H]1[C@H](O)[C@](CO)(C)[C@@](CC[C@]2(C)[C@]3([H])CC=C([C@]4([H])[C@H](O)C(C)(C)CC5)[C@@]2(C)CC[C@]45C(O)=O)([H])[C@]3(C)C1

$$$$
C30H48O5
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -2.8566   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 18 36  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  1 23  1  6        0
  6 24  1  6        0
 14 25  1  6        0
  2 26  1  1        0
  5 27  1  1        0
 10 28  1  1        0
 17 29  1  1        0
 22 30  1  6        0
 21 31  1  0        0
 21 32  1  0        0
  9 33  1  6        0
  3 34  1  0        0
  3 35  1  0        0
M  END
>  <Reference Substance (en)>
Arjunic acid

>  <Product number>
82474

>  <CAS number>
31298-06-3

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.71

>  <Synonyms>
Arjuntriterpenic acid; 2alpha,3beta,19alpha-Trihydroxyolean 12-ene 28-oic acid

>  <Class>
Isoprenoids

>  <Occurrence>

Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82474

>  <SMILES>
O[C@H]1[C@H](O)C(C)(C)[C@@](CC[C@]2(C)[C@]3([H])CC=C([C@]4([H])[C@H](O)C(C)(C)CC5)[C@@]2(C)CC[C@]45C(O)=O)([H])[C@]3(C)C1

$$$$
C20H20O8
  cdxl220010282517572D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
  6 19  1  0        0
  1 21  1  0        0
  2 23  1  0        0
 17 25  1  0        0
 16 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  2  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
5-Demethylnobiletin

>  <Product number>
82477

>  <CAS number>
2174-59-6

>  <Molecular formula>
C20H20O8

>  <Molecular weight>
388.37

>  <Synonyms>
5-Hydroxy 3',4',6,7,8-pentamethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Gardenia sp.
Ilex sp.
Mentha sp.
Murraya sp.
Sideritis sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82477

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(C(OC)=C2)OC)O3)=O)C3=C(C(OC)=C1OC)OC

$$$$
C10H12O4
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.7151    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
 14 15  1  0        0
  4 10  1  0        0
  2 12  1  0        0
  1 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
M  END
>  <Reference Substance (en)>
Asarylaldehyde

>  <Product number>
82478

>  <CAS number>
4460-86-0

>  <Molecular formula>
C10H12O4

>  <Molecular weight>
196.20

>  <Synonyms>
Asaraldehyde; Asaronaldehyde; Gazarin; 2,4,5-Trimethoxybenzaldehyde

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Acorus sp.
Alpinia sp.
Asarum sp.
Croton sp.
Orthodon sp.
Pachypodanthium sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82478

>  <SMILES>
O=CC1=CC(OC)=C(C=C1OC)OC

$$$$
C15H18O2
  cdxl220010282517572D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -2.4701    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 14  1  0        0
 13  8  2  0        0
  3  9  2  0        0
  5 10  1  1        0
  6 11  1  6        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 12  1  0        0
 16 17  2  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Atractylenolide I

>  <Product number>
82479

>  <CAS number>
73069-13-3

>  <Molecular formula>
C15H18O2

>  <Molecular weight>
230.31

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylodes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82479

>  <SMILES>
C=C1CCC[C@@](C=C2O3)(C)[C@@]1([H])CC2=C(C)C3=O

$$$$
C15H20O2
  cdxl220010282517572D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -2.4701    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    1.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 14  1  0        0
 13  8  1  0        0
  3  9  2  0        0
  5 10  1  1        0
  6 11  1  6        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 12  1  0        0
 16 17  2  0        0
 15 18  1  0        0
 13 19  1  1        0
M  END
>  <Reference Substance (en)>
Atractylenolide II

>  <Product number>
82480

>  <CAS number>
73069-14-4 

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Asterolide

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylodes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82480

>  <SMILES>
C=C1CCC[C@@](C[C@]2([H])O3)(C)[C@@]1([H])CC2=C(C)C3=O

$$$$
C19H22O3
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.4283    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
 10  5  1  0        0
  9 11  2  0        0
 10  9  1  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 20 22  1  0        0
M  END
>  <Reference Substance (en)>
Aurapten

>  <Product number>
82481

>  <CAS number>
495-02-3

>  <Molecular formula>
C19H22O3

>  <Molecular weight>
298.38

>  <Synonyms>
7-Geranyloxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Dictamnus sp.
Ptelea sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82481

>  <SMILES>
O=C1C=CC2=CC=C(OC/C=C(C)/CCC=C(C)C)C=C2O1

$$$$
C20H20O4
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -1.4297    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
  2 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Bavachin

>  <Product number>
82483

>  <CAS number>
19879-32-4

>  <Molecular formula>
C20H20O4

>  <Molecular weight>
324.38

>  <Synonyms>
Corylifolin; 4',7-Dihydroxy 6-(3-methyl 2-butenyl)flavanone

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82483

>  <SMILES>
OC(C=C1)=CC=C1[C@@H]2CC(C3=CC(CC=C(C)C)=C(O)C=C3O2)=O

$$$$
C21H22O4
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.4298    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    1.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  1 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  2 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 21 23  1  0        0
M  END
>  <Reference Substance (en)>
Bavachinin

>  <Product number>
82484

>  <CAS number>
19879-30-2 

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Synonyms>
Bavachinin A; 4'-Hydroxy 7-methoxy 6-(3-methyl 2-butenyl)flavanone; 7-O-Methylbavachin

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82484

>  <SMILES>
OC(C=C1)=CC=C1[C@@H]2CC(C3=CC(CC=C(C)C)=C(C=C3O2)OC)=O

$$$$
C16H14O2
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.5711   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Benzyl cinnamate

>  <Product number>
82486

>  <CAS number>
103-41-3

>  <Molecular formula>
C16H14O2

>  <Molecular weight>
238.29

>  <Synonyms>
Benzyl 3-phenylpropenoate; Cinnamic acid benzyl ester; 3-Phenyl 2-propenoic acid benzyl ester

>  <Class>
Phenylpropanes

>  <Occurrence>
Myroxylon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82486

>  <SMILES>
O=C(/C=C/C1=CC=CC=C1)OCC2=CC=CC=C2

$$$$
C17H12O6
  cdxl220010282517572D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.1405    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    1.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  8  5  1  0        0
  9 10  2  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 11 19  1  0        0
  8 20  2  0        0
  4 21  1  0        0
  1 22  1  0        0
  2 23  1  0        0
M  END
>  <Reference Substance (en)>
Boeravinone B

>  <Product number>
82488

>  <CAS number>
114567-34-9

>  <Molecular formula>
C17H12O6

>  <Molecular weight>
312.28

>  <Class>
Phenylpropanes

>  <Occurrence>
Boerhaavia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82488

>  <SMILES>
OC(OC1=C2C=CC=C1)C3=C2C(C4=C(O)C(C)=C(O)C=C4O3)=O

$$$$
C9H10O3
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.7846    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  1  0        0
M  END
>  <Reference Substance (en)>
Caffeoyl alcohol

>  <Product number>
82489

>  <CAS number>
3598-26-3

>  <Molecular formula>
C9H10O3

>  <Molecular weight>
166.18

>  <Synonyms>
Caffeic alcohol; 3,4-Dihydroxycinnamyl alcohol

>  <Class>
Phenylpropanes

>  <Occurrence>
Pinellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82489

>  <SMILES>
OC1=CC(/C=C/CO)=CC=C1O

$$$$
C19H18O8
  cdxl220010282517572D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.1490    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  9 20  1  0        0
  2 22  1  0        0
  1 24  1  0        0
  4 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  3  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
  8 19  2  0        0
M  END
>  <Reference Substance (en)>
Calycopterin

>  <Product number>
82490

>  <CAS number>
481-52-7

>  <Molecular formula>
C19H18O8

>  <Molecular weight>
374.35

>  <Synonyms>
Calcycopterin; 4',5-Dihydroxy 3,6,7,8-tetramethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Cleome sp.
Bellardia sp.
Calycopteris sp.
Digitalis sp.
Dracocephalum sp.
Herissantia sp.
Stachys sp.
Trixis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82490

>  <SMILES>
OC1=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=C(C(OC)=C1OC)OC

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.8569    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 16 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  7 11  2  0        0
  1 12  1  0        0
  8 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 17 19  1  0        0
M  END
>  <Reference Substance (en)>
Calycosin

>  <Product number>
82491

>  <CAS number>
20575-57-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Cyclosin; 3',7-Dihydroxy 4'-methoxyisoflavone; 3'-Hydroxyformononetin

>  <Class>
Flavonoids

>  <Occurrence>
Andira sp.
Astragalus sp.
Bolusanthus sp.
Erycibe sp.
Erythrina sp.
Sophora sp.
Spatholobi sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82491

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(C(O)=C3)OC

$$$$
C22H22O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.4286    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    1.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -0.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 16 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  7 11  2  0        0
  1 12  1  0        0
  8 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 17 19  1  0        0
 20 12  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  6        0
 24 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 27 30  1  0        0
M  END
>  <Reference Substance (en)>
Calycosin 7-glucoside

>  <Product number>
82492

>  <CAS number>
20633-67-4

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.41

>  <Synonyms>
3',7-Dihydroxy 4'-methoxyisoflavone 7-beta-D-glucopyranoside

>  <Class>
Flavonoids

>  <Occurrence>
Amorpha sp.
Astragalus sp.
Glycyrrhiza sp.
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82492

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(C(O)=C4)OC

$$$$
C15H24O
  cdxl220010282517572D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -0.0234   -0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -1.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    0.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0        0
  3  1  1  0        0
  1  8  1  0        0
  7  2  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  3  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
  5 12  1  0        0
  5 13  1  0        0
  4 14  1  1        0
  3 15  1  6        0
  1 16  2  0        0
 11 17  1  0        0
 11 18  1  1        0
 10 18  1  6        0
M  END
>  <Reference Substance (en)>
(-)-Caryophyllene oxide

>  <Product number>
82496

>  <CAS number>
1139-30-6

>  <Molecular formula>
C15H24O

>  <Molecular weight>
220.36

>  <Synonyms>
beta-Caryophyllene epoxide; trans-Caryophyllene oxide; (-)-Epoxydihydrocaryophyllene

>  <Class>
Isoprenoids

>  <Occurrence>
Pinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82496

>  <SMILES>
CC1(C)[C@]2([H])CC[C@@](C)(O3)[C@H]3CCC([C@@]2([H])C1)=C

$$$$
C22H18O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
    0.7160    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    3.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -3.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  8  2  1  1        0
  4  9  1  0        0
  8 10  1  0        0
  8 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 18 19  1  0        0
 16 20  1  0        0
 12 21  1  6        0
 21 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 28 30  1  0        0
 27 31  1  0        0
 26 32  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Catechin 3-gallate

>  <Product number>
82497

>  <CAS number>
130405-40-2

>  <Molecular formula>
C22H18O10

>  <Molecular weight>
442.38

>  <Class>
Tannins

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82497

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C(O)C=C3O)=C3C[C@H]2OC(C4=CC(O)=C(O)C(O)=C4)=O)C=C1O

$$$$
C22H18O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
    2.1455    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -1.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  8  2  1  6        0
  4  9  1  0        0
  8 10  1  0        0
  8 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 18 19  1  0        0
 16 20  1  0        0
 12 21  1  1        0
 19 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 27 30  1  0        0
 28 31  1  0        0
 26 32  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Catechin 5-gallate

>  <Product number>
82498

>  <CAS number>
128232-62-2

>  <Molecular formula>
C22H18O10

>  <Molecular weight>
442.38

>  <Class>
Tannins

>  <Occurrence>
Acacia sp.
Piptadenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82498

>  <SMILES>
OC1=CC=C([C@H]2OC(C=C(O)C=C3OC(C4=CC(O)=C(O)C(O)=C4)=O)=C3C[C@@H]2O)C=C1O

$$$$
C10H16O
  cdxl220010282517572D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  2  4  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  7  9  1  0        0
  1 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
M  END
>  <Reference Substance (en)>
Citral

>  <Product number>
82501

>  <CAS number>
5392-40-5

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Synonyms>
3,7-Dimethyl 2,6-octadiene 1-al

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Cymbopogon sp.
Melissa sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82501

>  <SMILES>
C/C(CCC=C(C)C)=C\C=O

$$$$
C10H13N5O3
  cdxl220010282517572D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -1.1397   -0.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -0.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    1.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    0.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0        0
  1  7  2  0        0
  6  2  2  0        0
  2  4  1  0        0
  3  4  2  0        0
  6  7  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  2  0        0
  2 10  1  0        0
 11  8  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  1        0
 14 17  1  6        0
 17 18  1  0        0
M  END
>  <Reference Substance (en)>
Cordycepin

>  <Product number>
82505

>  <CAS number>
73-03-0

>  <Molecular formula>
C10H13N5O3

>  <Molecular weight>
251.25

>  <Synonyms>
3'-Deoxyadenosine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cordyceps sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82505

>  <SMILES>
NC1=C(N=CN2[C@H]3[C@H](O)C[C@@H](CO)O3)C2=NC=N1

$$$$
C9H10O2
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.7846    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  0        0
M  END
>  <Reference Substance (en)>
p-Coumaroyl alcohol

>  <Product number>
82506

>  <CAS number>
3690-05-9

>  <Molecular formula>
C9H10O2

>  <Molecular weight>
150.18

>  <Synonyms>
p-Coumaric alcohol; 4-Hydroxycinnamyl alcohol; 3-(p-Hydroxyphenyl) 2-propene 1-ol

>  <Class>
Phenylpropanes

>  <Occurrence>
Alpinia sp.
Pinellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82506

>  <SMILES>
OC/C=C/C1=CC=C(O)C=C1

$$$$
C30H50O5
  cdxl220010282517572D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -3.0746   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -2.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -2.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -3.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    2.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 15  1  1        0
 14 16  1  6        0
  2 17  1  1        0
 10 18  1  1        0
  9 19  1  1        0
  5 19  1  0        0
  6 20  1  6        0
  7 21  1  6        0
  3 22  1  0        0
  3 23  1  0        0
 14 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 13  1  0        0
 25 27  1  1        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 28  1  0        0
 26 33  1  6        0
 32 34  1  6        0
 30 35  1  1        0
 35 36  1  0        0
 35 37  1  0        0
 35 38  1  0        0
M  END
>  <Reference Substance (en)>
Cycloastragenol

>  <Product number>
82509

>  <CAS number>
78574-94-4

>  <Molecular formula>
C30H50O5

>  <Molecular weight>
490.73

>  <Synonyms>
Astramembrangenin; Cyclosieversigenin

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82509

>  <SMILES>
C[C@]12CC[C@@]3(C4)C54CC[C@H](O)C(C)(C)[C@]5([H])[C@@H](O)C[C@@]3([H])[C@@]1(C[C@H](O)[C@]2([H])C6O[C@H](C(C)(C)O)C[C@H]6C)C

$$$$
C27H41NO2
  cdxl220010282517572D

 35 40  0  0  1  0  0  0  0  0999 V2000
    1.7802   -0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   -1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0        0
  8  2  1  0        0
  2  1  1  0        0
  3  4  1  0        0
  3  7  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  6  1  6        0
  2  7  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  9 15  1  1        0
 12 16  1  1        0
 10 17  1  6        0
  8 18  1  6        0
  4 19  1  6        0
  7 20  1  0        0
  3 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  4  1  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 23  1  0        0
 24 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 25  1  0        0
 24 32  1  1        0
 30 33  1  1        0
 22 34  1  6        0
 23 35  1  1        0
M  END
>  <Reference Substance (en)>
Cyclopamine

>  <Product number>
82510

>  <CAS number>
4449-51-8

>  <Molecular formula>
C27H41NO2

>  <Molecular weight>
411.63

>  <Synonyms>
11-Deoxyjervine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82510

>  <SMILES>
[H][C@]12[C@@H](C)[C@@]3(CC[C@]4([H])C(C[C@@]5([H])[C@@]4([H])CC=C6[C@]5(C)CC[C@H](O)C6)=C3C)O[C@]1([H])C[C@H](C)CN2

$$$$
C22H33NO2
  cdxl220010282517572D

 30 35  0  0  1  0  0  0  0  0999 V2000
   -2.2384   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.9968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -2.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -2.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    1.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  6  3  1  0        0
  7  8  1  0        0
  6  9  1  0        0
  9 10  1  0        0
  7 11  1  1        0
  2 12  1  0        0
  2 13  1  0        0
  8 13  1  0        0
  8 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16  7  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 13 21  1  0        0
 20 22  1  6        0
 19 23  2  0        0
 18 24  1  0        0
 17 25  1  6        0
 14 26  1  6        0
 15 27  1  1        0
 18 28  1  1        0
 28 27  1  0        0
 16 29  1  6        0
 13 29  1  6        0
 16 30  1  0        0
M  END
>  <Reference Substance (en)>
Denudatine

>  <Product number>
82515

>  <CAS number>
26166-37-0

>  <Molecular formula>
C22H33NO2

>  <Molecular weight>
343.51

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Delphinium sp.
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82515

>  <SMILES>
CCN1[C@@]2([H])C3([C@@]([C@@H](O)[C@@]4([H])C([C@H]5O)=C)([H])[C@]5(CC4)[C@@]2([H])C6)CCCC(C)([C@]36[H])C1

$$$$
C41H64O13
  cdxl220010282517572D

 60 67  0  0  1  0  0  0  0  0999 V2000
    1.9347   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3539    2.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707    2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -0.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -2.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -1.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -1.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -0.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -2.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539   -2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539   -0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -2.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 44  1  1        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 49 51  1  6        0
 48 52  1  6        0
 47 53  1  1        0
 45 54  1  6        0
 42 55  1  6        0
 40 56  1  1        0
 38 57  1  1        0
 35 58  1  6        0
 33 59  1  1        0
 31 60  1  6        0
M  END
>  <Reference Substance (en)>
Digitoxin

>  <Product number>
82516

>  <CAS number>
71-63-6

>  <Molecular formula>
C41H64O13

>  <Molecular weight>
764.95

>  <Synonyms>
Carditoxin; Digitoxoside; Lanatoxin

>  <Class>
Isoprenoids

>  <Occurrence>
Digitalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82516

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])C[C@H](O)[C@H](O[C@]8([H])O[C@H](C)[C@@H](O)[C@@H](O)C8)[C@@H](C)O7)[C@@H](O)C6)C[C@@]5([H])CC[C@@]4([H])[C@
@]3(O)CC2)=C1

$$$$
C18H14O3
  cdxl220010282517572D

 21 24  0  0  1  0  0  0  0  0999 V2000
   -2.3546    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    1.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 10 12  1  0        0
 15 11  1  0        0
 16 12  2  0        0
 11 13  2  0        0
  3 14  1  0        0
 15 16  1  0        0
 15 17  2  0        0
 12 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 20 21  1  1        0
M  END
>  <Reference Substance (en)>
Dihydrotanshinone I

>  <Product number>
82519

>  <CAS number>
87205-99-0

>  <Molecular formula>
C18H14O3

>  <Molecular weight>
278.31

>  <Class>
Quinones

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82519

>  <SMILES>
O=C1C2=C(C(OC[C@@H]3C)=C3C1=O)C=CC4=C2C=CC=C4C

$$$$
C17H16O5
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2132    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 14 19  1  0        0
  2 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
  6 18  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4',4-dimethoxychalcone

>  <Product number>
82520

>  <CAS number>
94441-99-3

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Class>
Flavonoids

>  <Occurrence>
Mimosa sp.
Populus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82520

>  <SMILES>
O=C(/C=C/C1=CC=C(C=C1)OC)C2=C(O)C=C(C=C2O)OC

$$$$
C17H18O5
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2132    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 14 19  1  0        0
  2 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
  6 18  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4',4-dimethoxydihydrochalcone

>  <Product number>
82521

>  <CAS number>
35241-54-4

>  <Molecular formula>
C17H18O5

>  <Molecular weight>
302.33

>  <Synonyms>
Calomelanen

>  <Class>
Flavonoids

>  <Occurrence>
Ononis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82521

>  <SMILES>
O=C(CCC1=CC=C(C=C1)OC)C2=C(O)C=C(C=C2O)OC

$$$$
C21H22O10
  cdxl220010282517572D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.8516   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -2.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -1.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    2.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 30 31  1  0        0
  8 20  1  0        0
 17 22  1  0        0
 16 24  1  0        0
  2 26  1  0        0
  4 28  1  0        0
 18 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  3 13  1  0        0
  1 14  1  0        0
 11 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 11  1  0        0
M  END
>  <Reference Substance (en)>
5,7-Dihydroxy 3,3',4',5',6,8-hexamethoxyflavone

>  <Product number>
82522

>  <CAS number>
96887-18-2

>  <Molecular formula>
C21H22O10

>  <Molecular weight>
434.40

>  <Class>
Flavonoids

>  <Occurrence>
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82522

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC(OC)=C(C(OC)=C3)OC)=C1OC

$$$$
C16H14O4
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.4988    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7 18  2  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  4 16  1  0        0
  6 17  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4'-methoxychalcone

>  <Product number>
82523

>  <CAS number>
18956-15-5

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
Pinostrobin chalcone

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82523

>  <SMILES>
OC1=CC(OC)=CC(O)=C1C(/C=C/C2=CC=CC=C2)=O

$$$$
C16H16O4
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.4988    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7 18  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  4 16  1  0        0
  6 17  1  0        0
M  END
>  <Reference Substance (en)>
2',6'-Dihydroxy 4'-methoxydihydrochalcone

>  <Product number>
82524

>  <CAS number>
35241-55-5

>  <Molecular formula>
C16H16O4

>  <Molecular weight>
272.30

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82524

>  <SMILES>
OC1=CC(OC)=CC(O)=C1C(CCC2=CC=CC=C2)=O

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4967   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -2.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    0.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 14 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 13 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Diosmetin

>  <Product number>
82526

>  <CAS number>
520-34-3

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
Luteolin 4'-methyl ether; 4'-Methylluteolin; 3',5,7-Trihydroxy 4'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Dendranthema sp.
Galium sp.
Lippia sp.
Mentha sp.
Origanum sp.
Rosmarinus sp.
Salvia sp.
Scrophularia sp.
Tanacetum sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82526

>  <SMILES>
OC(C=C1C2=CC(C3=C(O)C=C(O)C=C3O2)=O)=C(C=C1)OC

$$$$
C28H32O15
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -0.7044    1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    2.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    1.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    2.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -3.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -2.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -4.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    3.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    4.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 15 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  9 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 35 38  1  6        0
 36 39  1  1        0
 34 40  1  1        0
 32 31  1  6        0
 21 20  1  6        0
 33 41  1  1        0
M  END
>  <Reference Substance (en)>
Diosmin

>  <Product number>
82527

>  <CAS number>
520-27-4

>  <Molecular formula>
C28H32O15

>  <Molecular weight>
608.55

>  <Synonyms>
Barosmin; Buchu resin; Diosmetin 7-O-rhamnosylglucoside; Diosmetin 7-rutinoside; 3',5,7-Trihydroxy 4'-methoxyflavone 7-O-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Barosma sp.
Capsella sp.
Citrus sp.
Conium sp.
Daphne sp.
Dictamnus sp.
Mentha sp.
Rosmarinus sp.
Scrophularia sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82527

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C=C2OC(C5=CC(O)=C(C=C5)OC)=C1

$$$$
C26H34O6
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
    0.2853    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  1 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
 12 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 28  1  0        0
  5 34  1  0        0
  2 12  1  1        0
  6 11  1  1        0
  4 16  1  6        0
  1 15  1  6        0
  5 15  1  6        0
  7 14  1  6        0
 10 13  1  6        0
M  END
>  <Reference Substance (en)>
(-)-Englerin A

>  <Product number>
82530

>  <CAS number>
1094250-15-3

>  <Molecular formula>
C26H34O6

>  <Molecular weight>
442.55

>  <Class>
Isoprenoids

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82530

>  <SMILES>
[H][C@]12[C@H](OC(/C=C/C3=CC=CC=C3)=O)[C@](O4)(C(C)C)C[C@@H](OC(CO)=O)[C@]4(C)[C@]1([H])CC[C@H]2C

$$$$
C17H14O7
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.1450    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  2 21  1  0        0
  1 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
 14 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
M  END
>  <Reference Substance (en)>
Eupalitin

>  <Product number>
82534

>  <CAS number>
29536-41-2

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
Betuletol; 3,4',5-Trihydroxy 6,7-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Boerhaavia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82534

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1OC

$$$$
C30H50O2
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.5123   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 13 28  1  1        0
 14 29  1  6        0
 17 30  1  6        0
 18 31  1  1        0
 22 32  1  6        0
 21 33  1  0        0
 16 34  1  1        0
  3 35  1  0        0
  3 36  1  0        0
M  END
>  <Reference Substance (en)>
Faradiol

>  <Product number>
82536

>  <CAS number>
20554-95-4

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.73

>  <Synonyms>
16beta-Hydroxypseudotaraxasterol

>  <Class>
Isoprenoids

>  <Occurrence>
Calendula sp.
Taraxacum sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82536

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)C[C@H](O)[C@]5(C)[C@]4([H])[C@H](C)C(C)=CC5)([H])C1(C)C

$$$$
C21H22O6
  cdxl220010282517572D

 29 33  0  0  1  0  0  0  0  0999 V2000
   -1.1194   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680    0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -1.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221   -1.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 28 29  1  0        0
 13 26  1  0        0
 14 28  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  1  9  1  6        0
  6 10  1  1        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  9 16  2  0        0
 16 17  1  0        0
 17 20  2  0        0
 19 18  2  0        0
 18  9  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 19  1  0        0
  5 24  1  6        0
  4 25  1  6        0
M  END
>  <Reference Substance (en)>
Fargesin

>  <Product number>
82537

>  <CAS number>
31008-19-2

>  <Molecular formula>
 C21H22O6

>  <Molecular weight>
370.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Dendranthema sp.
Magnolia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82537

>  <SMILES>
[H][C@]12CO[C@H](C3=CC=C(OCO4)C4=C3)[C@@]1([H])CO[C@H]2C5=CC=C(C(OC)=C5)OC

$$$$
C17H16O5
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5013    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  2 20  1  0        0
  1 21  1  0        0
  4 22  1  0        0
M  END
>  <Reference Substance (en)>
Farrerol

>  <Product number>
82539

>  <CAS number>
95403-16-0

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Synonyms>
4',5,7-Trihydroxy 6,8-dimethylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Rhododendron sp.
Sterculia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82539

>  <SMILES>
OC(C=C1)=CC=C1C2CC(C3=C(O)C(C)=C(O)C(C)=C3O2)=O

$$$$
C10H16O
  cdxl220010282517572D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -1.1083    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  5  8  1  0        0
  3  9  1  1        0
  6  9  1  1        0
  4 10  2  0        0
  3 11  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Fenchone

>  <Product number>
82541

>  <CAS number>
7787-20-4

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

>  <Occurrence>
Foeniculum sp.
Illicium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82541

>  <SMILES>
CC1(C)C([C@]2(C)CC[C@H]1C2)=O

$$$$
C15H10O6
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5020    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
  8 19  1  0        0
 14 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
Fisetin

>  <Product number>
82542

>  <CAS number>
528-48-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
Cotinin; 5-Desoxyquercetin; Fiestin; Fietin; 3,3',4',7-Tetrahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Genista sp.
Gleditsia sp.
Harpagophytum sp.
Rhus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82542

>  <SMILES>
OC1=CC=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C30H50O
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -2.5041   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  2  0        0
  5 24  1  6        0
 10 25  1  6        0
 13 26  1  6        0
  3 27  1  1        0
  6 28  1  1        0
  9 29  1  1        0
 14 30  1  1        0
 17 31  1  1        0
 18 32  1  1        0
 21 33  1  0        0
 21 34  1  0        0
M  END
>  <Reference Substance (en)>
Friedelin

>  <Product number>
82543

>  <CAS number>
559-74-0

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
Friedelanone

>  <Class>
Isoprenoids

>  <Occurrence>
Argyreia sp.
Bridelia sp.
Calophyllum sp.
Cimicifuga sp.
Citrus sp.
Clerodendrum sp.
Inula sp.
Mallotus sp.
Phyllanthus sp.
Putranjiva sp.
Quercus sp.
Terminalia sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82543

>  <SMILES>
O=C1CC[C@]2([H])[C@@](CC[C@@]3([H])[C@@]2(C)CC[C@]4(C)[C@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)(C)[C@H]1C

$$$$
C24H39NO7
  cdxl220010282517572D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -0.9841    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    0.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    2.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    2.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    2.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 33 34  1  0        0
 35 36  1  0        0
 13 31  1  0        0
 21 33  1  1        0
 15 35  1  6        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  3  9  1  6        0
  2  7  1  0        0
  1  8  1  1        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  6 13  1  1        0
  6 14  1  0        0
 14 10  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 23 24  1  1        0
 22 25  1  0        0
 20 26  1  6        0
 17 27  1  1        0
 16  7  1  0        0
 19 28  1  0        0
 19 29  1  6        0
 22 29  1  6        0
 18 30  1  1        0
M  END
>  <Reference Substance (en)>
Fuziline

>  <Product number>
82544

>  <CAS number>
80665-72-1

>  <Molecular formula>
C24H39NO7

>  <Molecular weight>
453.58

>  <Synonyms>
15alpha-Hydroxyneoline; Senbusine C

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Delphinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82544

>  <SMILES>
[H][C@]1([C@H](C2[C@]([C@@H](O)[C@@H]([C@]3([H])[C@@H]4O)OC)(O)[C@]4([H])[C@]5(C3)[H])OC)C5(C2N6CC)[C@@H](O)CC[C@]1(C6)COC

$$$$
C28H24O16
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
    1.0787    0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    2.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    2.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    2.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    0.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -0.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -3.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 13  2  0        0
 12 10  2  0        0
 10  7  1  0        0
  7 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 16 18  1  0        0
 14 24  2  0        0
 15 25  1  0        0
 21 26  1  0        0
 20 27  1  0        0
  9 28  1  0        0
  1 25  1  6        0
  5 29  1  6        0
 29 30  1  0        0
  4 31  1  6        0
  3 32  1  6        0
  2 33  1  1        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  2  0        0
 35 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 35  1  0        0
 38 42  1  0        0
 39 43  1  0        0
 40 44  1  0        0
M  END
>  <Reference Substance (en)>
2''-Galloylhyperin

>  <Product number>
82545

>  <CAS number>
53209-27-1

>  <Molecular formula>
C28H24O16

>  <Molecular weight>
616.49

>  <Synonyms>
Hyperoside 2''-gallate; 3,3',4',5,7-Pentahydroxyflavone 3-beta-galactoside 2''-gallate; Quercetin 3-beta-galactoside 2''-gallate

>  <Class>
Flavonoids

>  <Occurrence>
Byrsonima sp.
Geranium sp.
Platycarya sp.
Pyrola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82545

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)=C(C4=CC(O)=C(O)C=C4)O5)=O)C5=C1

$$$$
C23H26O7
  cdxl220010282517572D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.4747   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 17 20  1  0        0
 13 21  1  0        0
 12 22  1  0        0
  8 23  2  0        0
  4 24  1  0        0
  1 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 27 29  1  0        0
  2 30  1  0        0
M  END
>  <Reference Substance (en)>
Garcinone C

>  <Product number>
82546

>  <CAS number>
76996-27-5

>  <Molecular formula>
C23H26O7

>  <Molecular weight>
414.46

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82546

>  <SMILES>
CC(O)(C)CCC1=C(O)C(O)=CC2=C1C(C3=C(O)C(CC=C(C)C)=C(O)C=C3O2)=O

$$$$
C24H28O7
  cdxl220010282517572D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4748   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -1.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 13 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 17 20  1  0        0
 12 21  1  0        0
  8 22  2  0        0
  4 23  1  0        0
  1 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 26 28  1  0        0
  2 29  1  0        0
M  END
>  <Reference Substance (en)>
Garcinone D

>  <Product number>
82547

>  <CAS number>
107390-08-9

>  <Molecular formula>
C24H28O7

>  <Molecular weight>
428.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82547

>  <SMILES>
CC(O)(C)CCC(C1=C(C=C2O)OC3=CC(O)=C(CC=C(C)C)C(O)=C3C1=O)=C2OC

$$$$
C19H18O7
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 19  1  0        0
  6 21  1  0        0
 15 23  1  0        0
  1 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
  8 11  2  0        0
 10 12  2  0        0
  9 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17  9  1  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Gardenin B

>  <Product number>
82548

>  <CAS number>
2798-20-1

>  <Molecular formula>
C19H18O7

>  <Molecular weight>
358.34

>  <Synonyms>
5-Demethyltangeretin; 5-Hydroxy 4',6,7,8-tetramethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Gardenia sp.
Ilex sp.
Mentha sp.
Ocimum sp.
Origanum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82548

>  <SMILES>
O=C1C(C(OC(C2=CC=C(C=C2)OC)=C1)=C3OC)=C(O)C(OC)=C3OC

$$$$
C19H26O12
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -3.5723    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
  7 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  0        0
 10  9  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  6        0
 16 17  1  0        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 12 24  1  6        0
 23 25  1  6        0
 22 26  1  1        0
 13 27  1  1        0
 11 28  1  1        0
 21 29  1  6        0
M  END
>  <Reference Substance (en)>
Gaultherin

>  <Product number>
82549

>  <CAS number>
490-67-5

>  <Molecular formula>
C19H26O12

>  <Molecular weight>
446.40

>  <Synonyms>
Methyl salicylate beta-primeveroside; Monotropitin; Monotropitoside

>  <Class>
Organic acids & Esters

>  <Occurrence>
Camellia sp.
Filipendula sp.
Gaultheria sp.
Monotropa sp.
Physalis sp.
Viola sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82549

>  <SMILES>
O=C(C1=CC=CC=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2)OC

$$$$
C5H9NO4
  cdxl220010282517572D

 10  9  0  0  1  0  0  0  0  0999 V2000
   -0.7140    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0        0
  5  7  1  0        0
  8  9  2  0        0
  8 10  1  0        0
  3  5  1  0        0
  1  8  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  6        0
M  END
>  <Reference Substance (en)>
L-Glutamic acid

>  <Product number>
82551

>  <CAS number>
56-86-0

>  <Molecular formula>
C5H9NO4

>  <Molecular weight>
147.13

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Urtica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82551

>  <SMILES>
N[C@@H](CCC(O)=O)C(O)=O

$$$$
C30H46O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.5238   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -2.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -2.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -1.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    3.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 29 35  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 22  1  0        0
 21 11  2  0        0
 11 12  1  0        0
 10 13  1  1        0
  2 14  1  1        0
  3 15  1  0        0
  3 16  1  0        0
  6 17  1  6        0
 22 18  1  6        0
  9 19  1  6        0
 12 20  2  0        0
 21 22  1  0        0
 21 25  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 26  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 26 31  1  1        0
 25 32  1  6        0
  5 33  1  1        0
 29 34  1  6        0
M  END
>  <Reference Substance (en)>
18alpha-Glycyrrhetinic acid

>  <Product number>
82552

>  <CAS number>
1449-05-4

>  <Molecular formula>
C30H46O4

>  <Molecular weight>
470.70

>  <Synonyms>
18alpha-Glycyrrhetic acid; 18-Isoglycyrrhetinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82552

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C(C=C4[C@]2(CC[C@](CC5)(C)[C@]4([H])C[C@@]5(C)C(O)=O)C)=O

$$$$
C18H16O8
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.8616    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -1.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  8 21  1  0        0
  4 23  1  0        0
 13 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Gossypetin 3,3',8-trimethylether

>  <Product number>
82553

>  <CAS number>
14965-08-3

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
4',5,7-Trihydroxy 3,3',8-trimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82553

>  <SMILES>
OC1=CC(O)=C(C(C(OC)=C(C2=CC(OC)=C(O)C=C2)O3)=O)C3=C1OC

$$$$
C16H12O8
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5060    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    1.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  8 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
  1 18  1  0        0
  3 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
 14 22  1  0        0
M  END
>  <Reference Substance (en)>
Gossypetin 3-methylether

>  <Product number>
82554

>  <CAS number>
86749-51-1

>  <Molecular formula>
C16H12O8

>  <Molecular weight>
332.27

>  <Synonyms>
3',4',5,7,8-Pentahydroxy 3-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82554

>  <SMILES>
OC1=C2C(C(C(OC)=C(C3=CC(O)=C(O)C=C3)O2)=O)=C(O)C=C1O

$$$$
C13H16O7
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
    0.3575    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
 11  7  1  1        0
 11 12  1  0        0
 11 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 15 17  1  6        0
 16 18  1  6        0
 12 19  1  6        0
 14 20  1  1        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Helicid

>  <Product number>
82556

>  <CAS number>
80154-34-3

>  <Molecular formula>
C13H16O7

>  <Molecular weight>
284.27

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Helicia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82556

>  <SMILES>
O=CC1=CC=C(O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C32H50O8
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -4.3944   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    2.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    2.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 12 15  2  0        0
  2 16  1  6        0
 14 17  1  6        0
  1 18  1  1        0
 10 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 13 23  1  1        0
  3 24  1  0        0
  3 25  1  0        0
 21 26  1  6        0
 22 27  1  0        0
 27 28  1  1        0
 27 29  1  0        0
 27 30  1  0        0
 29 31  1  0        0
 29 32  2  0        0
 31 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 22 38  1  6        0
 35 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
  5 42  1  6        0
  9 43  1  1        0
M  END
>  <Reference Substance (en)>
Hemslecin A

>  <Product number>
82557

>  <CAS number>
58546-34-2

>  <Molecular formula>
C32H50O8

>  <Molecular weight>
562.75

>  <Synonyms>
25-Acetoxy 23,24-dihydrocucurbitacin F; 25-O-Acetyl 23,24-dihydrocucurbitacin F; Cucurbitacin IIa; Dihydrocucurbitacin F 25-O-acetate; Dihydrocucurbitacin Q1

>  <Class>
Isoprenoids

>  <Occurrence>
Hemsleya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82557

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C[C@H](O)[C@@H](O)C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]4([H])C(C(CCC(C)(C)OC(C)=O)=O)(C)O)[C@]4(C)C1

$$$$
C21H26O6
  cdxl220010282517572D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.2833    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
  3 24  1  0        0
 16 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  2 20  1  0        0
 17 21  1  0        0
 11 22  2  0        0
  9 23  1  0        0
M  END
>  <Reference Substance (en)>
Hexahydrocurcumin

>  <Product number>
82559

>  <CAS number>
36062-05-2

>  <Molecular formula>
C21H26O6

>  <Molecular weight>
374.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82559

>  <SMILES>
OC1=CC=C(CCC(O)CC(CCC2=CC(OC)=C(O)C=C2)=O)C=C1OC

$$$$
C24H26O13
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -1.0665    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    0.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    2.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    2.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    3.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -2.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
 36 37  1  0        0
  2 32  1  0        0
 14 34  1  0        0
 13 36  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
  8 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 19 20  1  6        0
 15 21  1  0        0
 20 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 20  1  0        0
 24 27  1  1        0
 22 28  1  1        0
 23 29  1  6        0
 25 30  1  6        0
 30 31  1  0        0
M  END
>  <Reference Substance (en)>
Iridin

>  <Product number>
82562

>  <CAS number>
491-74-7

>  <Molecular formula>
C24H26O13

>  <Molecular weight>
522.46

>  <Synonyms>
Irigenin 7-glucoside; 3',5,7-Trihydroxy 4',5',6-trimethoxyisoflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Belamcanda sp.
Iris sp.
Juniperus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82562

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC(OC)=C(C(O)=C4)OC

$$$$
C20H18O8
  cdxl220010282517572D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.8559    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    1.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    0.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 12 21  1  0        0
 11 23  1  0        0
 13 25  1  0        0
  1 27  1  0        0
 16  1  1  0        0
  1  4  2  0        0
  3  2  2  0        0
  2 17  1  0        0
  3  4  1  0        0
  3  8  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  9 10  2  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
  6  9  1  0        0
  5 15  2  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
M  END
>  <Reference Substance (en)>
Irisflorentin

>  <Product number>
82563

>  <CAS number>
41743-73-1

>  <Molecular formula>
C20H18O8

>  <Molecular weight>
386.36

>  <Class>
Flavonoids

>  <Occurrence>
Iris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82563

>  <SMILES>
O=C(C(C1=CC(OC)=C(C(OC)=C1)OC)=CO2)C(C2=CC3=C4OCO3)=C4OC

$$$$
C12H8O4
  cdxl220010282517572D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.4807    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
  9 15  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
M  END
>  <Reference Substance (en)>
Isobergapten

>  <Product number>
82564

>  <CAS number>
482-48-4

>  <Molecular formula>
C12H8O4

>  <Molecular weight>
216.19

>  <Synonyms>
5-Methoxyangelicin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Heracleum sp.
Notopterygium sp.
Pastinaca sp.
Peucedanum sp.
Pimpinella sp.
Stellera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82564

>  <SMILES>
O=C1C=CC(C(OC)=CC2=C3C=CO2)=C3O1

$$$$
C22H34O7
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.5006    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 12 16  1  0        0
 16 17  2  0        0
 12 18  1  1        0
 10 19  1  1        0
  8 20  1  1        0
  7 21  1  1        0
  9 22  1  6        0
  6 23  1  6        0
  3 24  1  0        0
  3 25  1  0        0
  4 26  1  6        0
  5 27  1  1        0
 21 28  1  0        0
 28 29  2  0        0
 28 30  1  0        0
M  END
>  <Reference Substance (en)>
Isoforskolin

>  <Product number>
82566

>  <CAS number>
64657-21-2

>  <Molecular formula>
C22H34O7

>  <Molecular weight>
410.51

>  <Synonyms>
Coleonol B; Excolabdone C

>  <Class>
Isoprenoids

>  <Occurrence>
Coleus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82566

>  <SMILES>
O=C1[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3([H])[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O[C@](C=C)(C)C1

$$$$
C28H32O16
  cdxl220010282517572D

 45 49  0  0  1  0  0  0  0  0999 V2000
    1.7909    2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    2.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903    0.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -1.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -0.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -3.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 44 45  1  0        0
  1 44  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13  1  1  0        0
  1 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 12  1  0        0
 10 12  1  0        0
  2 17  1  0        0
  4 18  1  0        0
  9 19  1  0        0
  8 20  2  0        0
 14 21  1  0        0
 22 19  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 35 39  1  6        0
 38 40  1  6        0
 33 41  1  6        0
 37 42  1  6        0
 36 43  1  1        0
M  END
>  <Reference Substance (en)>
Isorhamnetin 3-neohesperidoside

>  <Product number>
82568

>  <CAS number>
55033-90-4

>  <Molecular formula>
C28H32O16

>  <Molecular weight>
624.55

>  <Synonyms>
Calendoflavoside; 3,4',5,7-Tetrahydroxy 3'-methoxyflavone 3-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Typha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82568

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C4=CC(OC)=C(O)C=C4)O5)=O)C5=C1

$$$$
C16H14O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5060   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    1.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 14 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Isosakuranetin

>  <Product number>
82569

>  <CAS number>
26207-61-4

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
Citrifoliol; 5,7-Dihydroxy 4'-methoxyflavanone; 4'-Methylnaringenin; Naringenin 4'-methyl ether; Ponciretin

>  <Class>
Flavonoids

>  <Occurrence>
Monarda sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82569

>  <SMILES>
OC1=CC(O)=C(C(CC(C2=CC=C(C=C2)OC)O3)=O)C3=C1

$$$$
C25H22O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -3.9542   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    2.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  1 34  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 17  1  0        0
 16 14  1  0        0
 14 15  2  0        0
 15 12  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 22 23  2  0        0
 23  1  1  0        0
  1 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 22  1  0        0
 20 22  1  6        0
  2 27  1  0        0
  4 28  1  0        0
  9 29  1  1        0
 19 30  1  1        0
 30 31  1  0        0
 24 32  1  0        0
  8 33  2  0        0
 10 12  1  6        0
M  END
>  <Reference Substance (en)>
Isosilybin A

>  <Product number>
82570

>  <CAS number>
142796-21-2

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin b2

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82570

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(O[C@H](CO)[C@@H](C3=CC(OC)=C(O)C=C3)O4)=C4C=C2)O5)=O)C5=C1

$$$$
C25H22O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -3.9542   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    2.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  1 34  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 17  1  0        0
 16 14  1  0        0
 14 15  2  0        0
 15 12  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 22 23  2  0        0
 23  1  1  0        0
  1 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 22  1  0        0
 20 22  1  1        0
  2 27  1  0        0
  4 28  1  0        0
  9 29  1  1        0
 19 30  1  6        0
 30 31  1  0        0
 24 32  1  0        0
  8 33  2  0        0
 10 12  1  6        0
M  END
>  <Reference Substance (en)>
Isosilybin B

>  <Product number>
82571

>  <CAS number>
142796-22-3

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin a2

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82571

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(O[C@@H](CO)[C@H](C3=CC(OC)=C(O)C=C3)O4)=C4C=C2)O5)=O)C5=C1

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5024   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -2.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -1.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 14 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  0        0
  7 20  2  0        0
M  END
>  <Reference Substance (en)>
Kaempferide

>  <Product number>
82572

>  <CAS number>
491-54-3

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
5,7-Dihydroxy 4'-methoxyflavonol; Kaempferol 4'-methyl ether; 4'-Methoxykaempferol; 4'-Methylkaempferol; 3,5,7-Trihydroxy 4'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Agrimonia sp.
Alpinia sp.
Arnica sp.
Eupatorium sp.
Geranium sp.
Gossypium sp.
Phyllanthus sp.
Rhamnus sp.
Scutellaria sp.
Silybum sp.
Tamarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82572

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1

$$$$
C49H76O20
  cdxl220010282517572D

 76 84  0  0  1  0  0  0  0  0999 V2000
    3.3641   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7195    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    2.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095    1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    3.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -1.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -2.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -0.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120   -1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264   -2.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264   -0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -2.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -2.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    1.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700   -1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3555    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7844   -0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7844   -2.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3555   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699   -3.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -1.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122   -3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408   -3.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 44  1  1        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 49 51  1  6        0
 48 52  1  6        0
 47 53  1  1        0
 45 54  1  6        0
 42 55  1  6        0
 40 56  1  1        0
 38 57  1  1        0
 35 58  1  6        0
 33 59  1  1        0
 31 60  1  6        0
 11 61  1  1        0
 52 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 62  1  0        0
 63 68  1  1        0
 64 69  1  6        0
 65 70  1  1        0
 66 71  1  6        0
 71 72  1  0        0
 62 73  1  1        0
 51 74  1  0        0
 74 75  1  0        0
 74 76  2  0        0
M  END
>  <Reference Substance (en)>
Lanatoside C 

>  <Product number>
82573

>  <CAS number>
17575-22-3

>  <Molecular formula>
C49H76O20

>  <Molecular weight>
985.13

>  <Synonyms>
Digilanide C; Digilanogen C; Isolanide; Lanatigen C

>  <Class>
Isoprenoids

>  <Occurrence>
Digitalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82573

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)[C@H](O)C[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])C[C@H](O)[C@H](O[C@]8([H])O[C@H](C)[C@@H](O[C@@]9([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)[C@@H](OC
(C)=O)C8)[C@@H](C)O7)[C@@H](O)C6)C[C@@]5([H])CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C8H12N2
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.7177   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -0.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  5  8  1  0        0
  2  9  1  0        0
  1 10  1  0        0
M  END
>  <Reference Substance (en)>
Ligustrazine

>  <Product number>
82574

>  <CAS number>
1124-11-4

>  <Molecular formula>
C8H12N2

>  <Molecular weight>
136.20

>  <Synonyms>
Chuanxingzine; Tetramethylpyrazine; Tetrapyrazine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ephedra sp.
Ligusticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82574

>  <SMILES>
CC1=NC(C)=C(C)N=C1C

$$$$
C15H24
  cdxl220010282517572D

 17 19  0  0  1  0  0  0  0  0999 V2000
   -1.3098    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    1.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  7 11  1  6        0
  6 12  1  6        0
  2 13  1  0        0
  2 14  1  0        0
  5 15  1  0        0
  5 16  1  1        0
 16 10  1  1        0
 16 17  2  0        0
M  END
>  <Reference Substance (en)>
(+)-Longifolene

>  <Product number>
82581

>  <CAS number>
475-20-7

>  <Molecular formula>
C15H24

>  <Molecular weight>
204.36

>  <Synonyms>
Junipene; Kuromatsuene

>  <Class>
Isoprenoids

>  <Occurrence>
Pinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82581

>  <SMILES>
[H][C@]12[C@@](C)(C3=C)CCCC(C)(C)[C@@]1([H])[C@H]3CC2

$$$$
C16H18ClNO4
  cdxl220010282517572D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -0.7391   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -0.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -2.2907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0        0
  1  4  2  0        0
  3  2  2  0        0
  2 16  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5 12  1  0        0
  6 11  1  0        0
  6 10  1  0        0
 11  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
  6 20  1  1        0
 11 21  1  6        0
 10 22  1  6        0
  9 23  1  1        0
M  END
>  <Reference Substance (en)>
Lycorine hydrochloride

>  <Product number>
82582

>  <CAS number>
2188-68-3

>  <Molecular formula>
C16H17NO4 × HCl

>  <Molecular weight>
323.77

>  <Synonyms>
Amarylline hydrochloride; Narcissine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amaryllis sp.
Boophone sp.
Calostemma sp.
Chlidanthus sp.
Clivia sp.
Crinum sp.
Galanthus sp.
Hippeastrum sp.
Hymenocallis sp.
Leucojum sp.
Lycoris sp.
Narcissus sp.
Nerine sp.
Pancratium sp.
Proiphys
 sp.
Sternbergia sp.
Ungernia sp.
Urginea sp.
Zephyranthes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82582

>  <SMILES>
[H][C@]12C3=CC(OCO4)=C4C=C3CN(CC5)[C@]1([H])C5=C[C@H](O)[C@H]2O.Cl

$$$$
C10H14O
  cdxl220010282517572D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -0.9891    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  1        0
  7 11  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Menthofuran

>  <Product number>
82584

>  <CAS number>
17957-94-7

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82584

>  <SMILES>
C[C@@H]1CCC(C(C)=CO2)=C2C1

$$$$
C5H11NO2S
  cdxl220010282517572D

  9  8  0  0  1  0  0  0  0  0999 V2000
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0        0
  7  9  1  0        0
  1  7  1  0        0
  1  2  1  0        0
  1  3  1  1        0
  2  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
M  END
>  <Reference Substance (en)>
L-Methionine

>  <Product number>
82585

>  <CAS number>
63-68-3

>  <Molecular formula>
C5H11NO2S

>  <Molecular weight>
149.21

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Allium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82585

>  <SMILES>
N[C@@H](CCSC)C(O)=O

$$$$
C15H8O8
  cdxl220010282517572D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.1446   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 13 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  7  1  1  0        0
  8  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 12  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8 11  1  0        0
 16  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  5 18  2  0        0
  2 19  1  0        0
  1 20  1  0        0
 14 21  1  0        0
M  END
>  <Reference Substance (en)>
3-Methyl ellagic acid

>  <Product number>
82590

>  <CAS number>
51768-38-8

>  <Molecular formula>
C15H8O8

>  <Molecular weight>
316.22

>  <Class>
Organic acids & Esters

>  <Occurrence>
Lagerstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82590

>  <SMILES>
O=C(OC1=C2C(C(OC3=C24)=O)=CC(O)=C1O)C4=CC(O)=C3OC

$$$$
C21H18O12
  cdxl220010282517572D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -0.8348    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -1.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    0.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -1.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 32 33  1  0        0
  1 30  1  0        0
 13 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  7  1  1  0        0
  8  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 12  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8 11  1  0        0
 16  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  5 18  2  0        0
  2 19  1  0        0
 14 20  1  0        0
 21 19  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 26 27  1  6        0
 24 28  1  6        0
 25 29  1  1        0
M  END
>  <Reference Substance (en)>
3,3'-Di-O-methylellagic acid 4'-xylopyranoside

>  <Product number>
82591

>  <CAS number>
62218-23-9

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.37

>  <Class>
Tannins

>  <Occurrence>
Euphorbia sp.
Apananthe sp.
Anisophyllea sp.
Potentilla sp.
Acacia sp.
Miconia sp.
Terminalia sp.
Diplopanax sp.
Kirkia sp.
Platycarya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82591

>  <SMILES>
O=C(OC1=C2C(C(OC3=C24)=O)=CC(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)=C1OC)C4=CC(O)=C3OC

$$$$
C8H8O5
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.2082    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -1.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
 10 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
  6 10  1  0        0
 10 11  2  0        0
M  END
>  <Reference Substance (en)>
Methyl gallate

>  <Product number>
82592

>  <CAS number>
99-24-1 

>  <Molecular formula>
C8H8O5

>  <Molecular weight>
184.15

>  <Synonyms>
Gallic acid methyl ester; Methyl 3,4,5-trihydroxybenzoate; 3,4,5-Trihydroxybenzoic acid methyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
Mangifera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82592

>  <SMILES>
OC1=C(O)C=C(C(OC)=O)C=C1O

$$$$
C17H14O5
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.7910    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
  4 19  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
7-O-Methylwogonin

>  <Product number>
82598

>  <CAS number>
3570-62-5

>  <Molecular formula>
C17H14O5

>  <Molecular weight>
298.30

>  <Synonyms>
7,8-Dimethoxynorwogonin; 5-Hydroxy 7,8-dimethoxyflavone; Moslosooflavone; Wogonin 7-methyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82598

>  <SMILES>
O=C1C2=C(O)C=C(C(OC)=C2OC(C3=CC=CC=C3)=C1)OC

$$$$
C54H92O24
  cdxl220010282517572D

 83 90  0  0  1  0  0  0  0  0999 V2000
   -3.9658   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -2.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    0.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655    0.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    2.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603    0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603    1.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962   -1.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8252   -1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8252   -2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264    0.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8269    1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8269    2.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    1.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982    1.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8269    3.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2557    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9698    2.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391   -2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1125   -3.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -2.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -2.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203   -2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876   -1.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490   -3.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -3.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -1.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -2.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9698   -2.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
  2 18  1  1        0
  3 19  1  0        0
  3 20  1  0        0
  5 21  1  6        0
  9 22  1  1        0
 10 23  1  1        0
 12 24  1  6        0
 14 25  1  6        0
 13 26  1  1        0
 17 27  1  0        0
 27 28  1  0        0
 27 29  1  6        0
 17 30  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 32 34  1  6        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 38 33  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  6        0
 44 45  1  0        0
 40 46  1  6        0
 41 47  1  1        0
 18 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 50 54  1  1        0
 54 55  1  0        0
 56 55  1  6        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 56  1  0        0
 57 62  1  1        0
 58 63  1  6        0
 59 64  1  1        0
 60 65  1  6        0
 65 66  1  0        0
 51 67  1  6        0
 52 68  1  1        0
 53 69  1  6        0
 48 70  1  6        0
 39 71  1  1        0
 71 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 76 78  1  1        0
 75 79  1  6        0
 74 80  1  1        0
 72 81  1  6        0
 73 82  1  6        0
 78 83  1  0        0
M  END
>  <Reference Substance (en)>
Mogroside IV

>  <Product number>
82599

>  <CAS number>
89590-95-4 

>  <Molecular formula>
C54H92O24

>  <Molecular weight>
1125.31

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82599

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]4([H])C1=CC[C@]5([H])[C@@]4(C)[C@H](O)C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H](C(C)(C)
O)O[C@H]7[C@H](O[C@]8([H])[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O8)[C@@H](O)[C@H](O)[C@@H](CO)O7

$$$$
C15H10O7
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5004    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -1.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
  3 20  1  0        0
 13 21  1  0        0
 15 22  1  0        0
M  END
>  <Reference Substance (en)>
Morin

>  <Product number>
82601

>  <CAS number>
480-16-0

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
2'-Hydroxypelargidenolon 1522; 2',3,4',5,7-Pentahydroxyflavone; 2',4',5,7-Tetrahydroxyflavonol

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82601

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=C(O)C=C(O)C=C2)O3)=O)C3=C1

$$$$
C17H26O11
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -0.7091   -0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -2.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -1.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    3.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
  9 30  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3 12  1  0        0
 11  4  1  0        0
  4  5  1  1        0
 11  6  1  1        0
 12  7  1  1        0
  5  8  1  0        0
  3  9  1  0        0
  9 10  2  0        0
 11 12  1  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  6        0
 14 18  1  0        0
  8 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  8  1  0        0
  8 24  1  6        0
 23 25  1  6        0
 21 26  1  6        0
 22 27  1  1        0
 20 28  1  1        0
 28 29  1  0        0
M  END
>  <Reference Substance (en)>
7alpha,beta-Morroniside

>  <Product number>
82602

>  <CAS number>
-

>  <Molecular formula>
C17H26O11

>  <Molecular weight>
406.39

>  <Class>
Isoprenoids

>  <Occurrence>
Cornus sp.
Sambucus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82602

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(OC)=O)[C@]1(CC(O)O[C@H]2C)[H]

$$$$
C14H13NO7
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -0.8028   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -1.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.6104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -0.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0        0
  1  4  2  0        0
  3  2  2  0        0
  2 14  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5 12  1  0        0
  6 11  1  0        0
  6 10  2  0        0
 11  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 11 18  1  1        0
  9 19  1  6        0
  1 20  1  0        0
  5 21  2  0        0
  8 22  1  1        0
  7 23  1  1        0
M  END
>  <Reference Substance (en)>
Narciclasine

>  <Product number>
82604

>  <CAS number>
29477-83-6

>  <Molecular formula>
C14H13NO7

>  <Molecular weight>
307.26

>  <Synonyms>
Lycoricidinol

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galanthus sp.
Narcissus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82604

>  <SMILES>
[H][C@@]12C(C3=CC(OCO4)=C4C(O)=C3C(N2)=O)=C[C@H](O)[C@@H](O)[C@H]1O

$$$$
C17H16O5
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1488   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    1.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
  1 19  1  0        0
 14 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Naringenin 4',7-dimethylether

>  <Product number>
82605

>  <CAS number>
102101-05-3

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Synonyms>
5-Hydroxy 4',7-dimethoxyflavanone; Sakuranetin 4'-methyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Arnica sp.
Artemisia sp.
Eupatorium sp.
Euphorbia sp.
Piper sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82605

>  <SMILES>
O=C1C2=C(O)C=C(C=C2OC(C3=CC=C(C=C3)OC)C1)OC

$$$$
C20H24O9
  cdxl220010282517572D

 29 32  0  0  1  0  0  0  0  0999 V2000
    1.6098   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -0.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651   -0.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    0.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    2.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0        0
  1  9  2  0        0
  8  2  2  0        0
  2  4  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  3  1  0        0
  8  9  1  0        0
  8 13  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
  6 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 21 25  1  1        0
 19 26  1  1        0
 20 27  1  6        0
 22 28  1  6        0
 26 29  1  0        0
 23 16  1  1        0
M  END
>  <Reference Substance (en)>
Nodakenin

>  <Product number>
82608

>  <CAS number>
495-31-8

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.41

>  <Synonyms>
(+)-Marmesinin; Nodakenetin beta-D-glucopyranoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82608

>  <SMILES>
O=C1C=CC2=CC3=C(O[C@@H](C(C)(C)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C3)C=C2O1

$$$$
C44H70O16
  cdxl220010282517572D

 68 76  0  0  1  0  0  0  0  0999 V2000
    4.6105    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -1.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    0.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    0.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472    2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    0.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -2.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -1.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    1.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    0.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    0.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    2.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    0.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 11 35  1  1        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 37 42  1  1        0
 38 43  1  1        0
 39 44  1  6        0
 40 45  1  1        0
 36 46  1  1        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 50 53  1  6        0
 51 54  1  1        0
 52 55  1  6        0
 47 56  1  6        0
 10 57  1  1        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 58  1  0        0
 60 64  1  1        0
 61 65  1  1        0
 62 66  1  1        0
 63 67  1  6        0
 58 68  1  6        0
 57 58  1  0        0
 66 47  1  0        0
 67 36  1  0        0
M  END
>  <Reference Substance (en)>
Ophiopogonin D

>  <Product number>
82614

>  <CAS number>
945619-74-9

>  <Molecular formula>
C44H70O16

>  <Molecular weight>
855.03

>  <Synonyms>
Deacetylophiopogonin C

>  <Class>
Isoprenoids

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82614

>  <SMILES>
O[C@H](C1)C[C@@H](O[C@]2([H])O[C@H](C)[C@H](O)[C@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@]5(C)C1=CC[C@]6([H])[C@]5([H])CC[C@@]7(C)[C@@]6([H])
C[C@@](O8)([H])[C@]7([H])[C@H](C)[C@]98CC[C@@H](C)CO9

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1471    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  2 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Oroxylin A

>  <Product number>
82615

>  <CAS number>
480-11-5

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Baicalein 6-methyl ether; 5,7-Dihydroxy 6-methoxyflavone; 6-Methoxybaicalein

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82615

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=CC=C2)O3)=O)C3=C1)OC

$$$$
C20H22ClNO4
  cdxl220010282517573D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.1199    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -1.1820    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -2.5187    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.0863    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -1.2450    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.5479    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -3.8821    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -3.9156    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.6038    0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -1.2750    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.0284   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    0.0000   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -1.3328   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -1.3618   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.0574   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    1.2790   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.3015   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    1.4555    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078    1.4894   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.1443    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2661   -2.4435    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -0.0838   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661    1.2212   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    2.5863   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    3.9156   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.0568   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  1 18  1  0        0
  2 20  1  0        0
 15 22  1  0        0
 16 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
Papaverine hydrochloride

>  <Product number>
82620

>  <CAS number>
61-25-6

>  <Molecular formula>
C20H21NO4 × HCl

>  <Molecular weight>
375.85

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Papaver sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82620

>  <SMILES>
COC1=C(C=C(C=CN=C2CC3=CC=C(C(OC)=C3)OC)C2=C1)OC.Cl

$$$$
C17H14O6
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5014   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 14 20  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Pectolinarigenin

>  <Product number>
82621

>  <CAS number>
520-12-7

>  <Molecular formula>
C17H14O6

>  <Molecular weight>
314.30

>  <Synonyms>
5,7-Dihydroxy 4',6-dimethoxyflavone; 4',6-Dimethoxyscutellarein; Hortensin; 6-Methoxyacacetin; 6-Methoxyapigenin 4'-methyl ether; 6-Methoxykaempferide; 6-Methoxy 4'-methylapigenin; 4'-Methylcapillaris
in; Pectolarigenin; Scutellarein 4',6-dimethyl ether 

>  <Class>
Flavonoids

>  <Occurrence>
Cirsium sp.
Eupatorium sp.
Linaria sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82621

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1)OC

$$$$
C29H34O15
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -0.7152    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -3.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    3.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
 43 44  1  0        0
 14 41  1  0        0
  2 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 35 38  1  1        0
 33 39  1  1        0
 31 30  1  6        0
 20 17  1  6        0
 32 40  1  1        0
M  END
>  <Reference Substance (en)>
Pectolinarin

>  <Product number>
82622

>  <CAS number>
28978-02-1

>  <Molecular formula>
C29H34O15

>  <Molecular weight>
622.58

>  <Synonyms>
5,7-Dihydroxy 4',6-dimethoxyflavone 7-rutinoside; Pectolinarigenin 7-rutinoside; Pectolinaroside

>  <Class>
Flavonoids

>  <Occurrence>
Cirsium sp.
Linaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82622

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C1OC

$$$$
C36H56O13
  cdxl220010282517572D

 53 59  0  0  1  0  0  0  0  0999 V2000
    0.5063   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3366   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    2.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    3.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -1.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -0.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974   -2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -2.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -1.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -2.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -3.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 52 53  1  0        0
 35 52  1  6        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 44  1  1        0
 42 45  1  6        0
 40 46  1  6        0
 38 47  1  1        0
 33 48  1  1        0
 31 49  1  6        0
 39 50  1  1        0
 45 51  1  0        0
M  END
>  <Reference Substance (en)>
Periplocin

>  <Product number>
82623

>  <CAS number>
13137-64-9

>  <Molecular formula>
C36H56O13

>  <Molecular weight>
696.82

>  <Synonyms>
Periplocoside

>  <Class>
Isoprenoids

>  <Occurrence>
Periploca sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82623

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@H](C6)OC)C[C@@]5(O)CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C15H14O5
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8574   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  7 11  2  0        0
  2 12  1  0        0
  4 13  1  0        0
  6 14  1  0        0
 10 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 10  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Phloretin

>  <Product number>
82624

>  <CAS number>
60-82-2

>  <Molecular formula>
C15H14O5

>  <Molecular weight>
274.27

>  <Synonyms>
Dihydronaringenin; Floretin; Naringenin dihydrochalcone; Phloretol

>  <Class>
Flavonoids

>  <Occurrence>
Malus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82624

>  <SMILES>
O=C(CCC1=CC=C(O)C=C1)C2=C(O)C=C(O)C=C2O

$$$$
C10H16O
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.6223    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  5  8  1  0        0
  8  9  1  0        0
  8 10  1  0        0
  2 11  1  0        0
M  END
>  <Reference Substance (en)>
Piperitone

>  <Product number>
82627

>  <CAS number>
89-81-6

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Synonyms>
3-Carvomenthenone; p-Menth 1-ene 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82627

>  <SMILES>
O=C1C=C(C)CCC1C(C)C

$$$$
C28H34O14
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -0.3443   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    0.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -1.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -2.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 14 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  6        0
 31 38  1  6        0
 35 39  1  6        0
 36 40  1  6        0
 34 41  1  1        0
 20 17  1  6        0
M  END
>  <Reference Substance (en)>
Poncirin

>  <Product number>
82628

>  <CAS number>
14941-08-3

>  <Molecular formula>
C28H34O14

>  <Molecular weight>
594.57

>  <Synonyms>
5,7-Dihydroxy 4'-methoxyflavanone 7-neohesperidoside; Isosakuranetin 7-neohesperidoside; 4'-O-Methylnaringin; Poncerin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82628

>  <SMILES>
OC1=C(C(C[C@@H](C2=CC=C(C=C2)OC)O3)=O)C3=CC(O[C@H]4[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C16H23NO7
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.0845   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.0144    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1634    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595   -0.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    0.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -1.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -0.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  1        0
 11 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 13 15  1  0        0
 15 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 16  6  1  0        0
 18  5  1  0        0
 17 19  2  0        0
 14 20  1  1        0
 12 21  1  1        0
 12 22  1  6        0
 11 23  1  1        0
 11 24  1  6        0
 13 25  2  0        0
  2 26  1  0        0
M  CHG  2   2   1  26  -1
M  END
>  <Reference Substance (en)>
Monocrotaline N-oxide

>  <Product number>
82629

>  <CAS number>
35337-98-5

>  <Molecular formula>
C16H23NO7

>  <Molecular weight>
341.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82629

>  <SMILES>
[H][C@]1(C(COC([C@](C)(O)[C@](C)(O)[C@@H](C)C(O2)=O)=O)=CC3)[N+]3([O-])CC[C@]12[H]

$$$$
C18H25NO7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.5895    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.1097    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    1.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.1081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  0        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
  2 28  1  0        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Retrorsine N-oxide

>  <Product number>
82630

>  <CAS number>
15503-86-3

>  <Molecular formula>
C18H25NO7

>  <Molecular weight>
367.40

>  <Synonyms>
Isatidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82630

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C\C)=O)[H]

$$$$
C18H25NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5894    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.2656    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -0.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    0.2645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
  2 27  1  0        0
M  CHG  2   2   1  27  -1
M  END
>  <Reference Substance (en)>
Senecionine N-oxide

>  <Product number>
82631

>  <CAS number>
13268-67-2

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Caltha sp.
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82631

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(C)C2=O)=C\C)=O)[H]

$$$$
C18H23NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5901    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    0.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -1.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    1.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.2810    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  2  0        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
  2 27  1  0        0
M  CHG  2   2   1  27  -1
M  END
>  <Reference Substance (en)>
Seneciphylline N-oxide

>  <Product number>
82632

>  <CAS number>
38710-26-8

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82632

>  <SMILES>
[H][C@]1(C(COC([C@]2(C)O)=O)=CC3)[N+]3([O-])CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C28H38O11
  cdxl220010282517572D

 39 42  0  0  1  0  0  0  0  0999 V2000
    4.1424    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    1.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4554    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239    1.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
  6 13  1  1        0
 11 14  1  1        0
  7 15  1  1        0
 14 15  1  0        0
  8 16  2  0        0
 10 17  1  0        0
 10 18  1  6        0
 17 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 13 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 21 26  1  0        0
 26 27  1  0        0
 26 28  2  0        0
 29 27  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 33 35  1  6        0
 31 36  1  6        0
 32 37  1  1        0
 30 38  1  1        0
 35 39  1  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid A-glucopyranoside

>  <Product number>
82633

>  <CAS number>
98891-44-2

>  <Molecular formula>
C28H38O11

>  <Molecular weight>
550.60

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82633

>  <SMILES>
CC1=CC[C@@]2(C(O[C@@](/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)\C)(C)[C@@H]4CC2)=O)[C@]4(OC(C)=O)CC1

$$$$
C29H38O13
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
    3.7724    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546   -0.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 12 42  1  0        0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
 12 13  2  0        0
  6 14  1  1        0
 11 15  1  0        0
 11 16  1  1        0
  7 17  1  1        0
 16 17  1  0        0
  8 18  2  0        0
 10 19  1  0        0
 10 20  1  6        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 14 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
 23 28  1  0        0
 28 29  1  0        0
 30 29  1  6        0
 28 31  2  0        0
 30 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 30  1  0        0
 35 37  1  6        0
 33 38  1  6        0
 34 39  1  1        0
 32 40  1  1        0
 37 41  1  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid B-glucopyranoside

>  <Product number>
82634

>  <CAS number>
98891-41-9

>  <Molecular formula>
C29H38O13

>  <Molecular weight>
594.61

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82634

>  <SMILES>
O=C(C1=CC[C@@]2(C(O[C@@](/C=C/C=C(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)\C)(C)[C@@]4(CC2)[H])=O)[C@]4(OC(C)=O)CC1)OC

$$$$
C21H26O7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.0906    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -0.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  2  0        0
 26 28  1  0        0
 12 24  1  0        0
 22 26  1  0        0
  7  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  6  4  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 12  1  0        0
 12 13  2  0        0
  6 14  1  1        0
 11 15  1  1        0
  7 16  1  1        0
 15 16  1  0        0
  8 17  2  0        0
 10 18  1  0        0
 10 19  1  6        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
M  END
>  <Reference Substance (en)>
Pseudolaric acid C

>  <Product number>
82635

>  <CAS number>
82601-41-0

>  <Molecular formula>
C21H26O7

>  <Molecular weight>
390.43

>  <Class>
Isoprenoids

>  <Occurrence>
Pseudolarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82635

>  <SMILES>
O=C(C1=CC[C@@]2(C(O[C@@](/C=C/C=C(C)/C(O)=O)(C)[C@@H]3CC2)=O)[C@]3(O)CC1)OC

$$$$
C20H16O5
  cdxl220010282517572D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.7453   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -1.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  5  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 13  1  0        0
 12 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 12 17  2  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
  2 18  1  0        0
 11 19  2  0        0
 16 20  1  0        0
 15 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
M  END
>  <Reference Substance (en)>
Psoralidin

>  <Product number>
82636

>  <CAS number>
18642-23-4

>  <Molecular formula>
C20H16O5

>  <Molecular weight>
336.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82636

>  <SMILES>
OC1=CC=C2C(OC3=C2C(OC4=CC(O)=C(CC=C(C)C)C=C34)=O)=C1

$$$$
C9H14ClNO3
  cdxl220010282517572D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.4543    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    1.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.2439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
  9 12  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  5  7  1  0        0
  4  8  1  0        0
  3  9  1  0        0
  2 10  1  0        0
 10 11  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgotoxin hydrochloride

>  <Product number>
82638

>  <CAS number>
3131-27-9

>  <Molecular formula>
C9H13NO3 × HCl

>  <Molecular weight>
219.67

>  <Synonyms>
4-Methoxypyridoxine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82638

>  <SMILES>
CC1=C(O)C(COC)=C(CO)C=N1.Cl

$$$$
C21H20O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -1.0756    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    1.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23  5  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  6        0
 25 30  1  6        0
 26 31  1  1        0
 24 32  1  1        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 7-glucoside

>  <Product number>
82640

>  <CAS number>
491-50-9

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 7-glucoside; Quercimeritrin; Quercimeritroside; Quercimetrin

>  <Class>
Flavonoids

>  <Occurrence>
Chrysanthemum sp.
Dendranthema sp.
Gossypium sp.
Tanacetum sp.
Ulex sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82640

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC(O)=C(O)C=C4)=C1O

$$$$
C19H18O7
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.5046   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 13 19  1  0        0
  1 21  1  0        0
 14 23  1  0        0
  8 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3,3',4',7-tetramethylether

>  <Product number>
82641

>  <CAS number>
1245-15-4

>  <Molecular formula>
C19H18O7

>  <Molecular weight>
358.35

>  <Synonyms>
5-Hydroxy 3,3',4',7-tetramethoxyflavone; Retusin; 3,3',4',7-Tetramethylquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Crotalaria sp.
Geranium sp.
Pterocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82641

>  <SMILES>
O=C1C2=C(O)C=C(C=C2OC(C3=CC(OC)=C(C=C3)OC)=C1OC)OC

$$$$
C33H40N2O9
  cdxl220010282517572D

 47 52  0  0  1  0  0  0  0  0999 V2000
   -5.3382    0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -2.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    0.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    0.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    1.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -0.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -1.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -0.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0        0
 38 39  1  0        0
 40 41  1  0        0
 42 43  1  0        0
 44 45  1  0        0
 46 47  1  0        0
  2 36  1  0        0
 29 38  1  0        0
 30 40  1  0        0
 31 42  1  0        0
 19 44  1  6        0
 22 46  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  5  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 13  1  0        0
 12 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 12 15  1  0        0
 13 14  1  0        0
 14 17  1  0        0
 16 15  1  0        0
 16 17  1  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 18 22  1  1        0
 22 23  2  0        0
 20 24  1  1        0
 24 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
 26 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 26  1  0        0
 16 33  1  6        0
 17 34  1  6        0
 13 35  1  1        0
M  END
>  <Reference Substance (en)>
Reserpine

>  <Product number>
82642

>  <CAS number>
50-55-5

>  <Molecular formula>
C33H40N2O9

>  <Molecular weight>
608.69

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Alstonia sp.
Catharanthus sp.
Ochrosia sp.
Rauvolfia sp.
Vinca sp.
Voacanga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82642

>  <SMILES>
O=C([C@H]1[C@@]2([H])C[C@]3([H])C4=C(CCN3C[C@@]2([H])C[C@@H](OC(C5=CC(OC)=C(C(OC)=C5)OC)=O)[C@@H]1OC)C6=CC=C(C=C6N4)OC)OC

$$$$
C6H6O2
  cdxl220010282517572D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0024    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  6  8  1  0        0
M  END
>  <Reference Substance (en)>
Resorcinol

>  <Product number>
82643

>  <CAS number>
108-46-3

>  <Molecular formula>
C6H6O2

>  <Molecular weight>
110.11

>  <Synonyms>
1,3-Dihydroxybenzene; 3-Hydroxyphenol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Allium sp.
Artemisia sp.
Ononis sp.
Sanguisorba sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82643

>  <SMILES>
OC1=CC(O)=CC=C1

$$$$
C16H12O7
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.1466    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    1.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    0.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  1 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  8 18  1  0        0
 14 19  1  0        0
 13 20  1  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Rhamnetin

>  <Product number>
82644

>  <CAS number>
90-19-7

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.27

>  <Synonyms>
7-Methoxyquercetin; 7-Methylquercetin; Quercetin 7-methyl ether; beta-Rhamnocitrin; 3,3',4',5-Tetrahydroxy 7-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Anthyllis sp.
Erysimum sp.
Euphorbia sp.
Tamarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82644

>  <SMILES>
O=C1C2=C(O)C=C(C=C2OC(C3=CC(O)=C(O)C=C3)=C1O)OC

$$$$
C15H10O7
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  8 13  1  0        0
  1 14  1  0        0
 11 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 11  1  0        0
 18 20  1  0        0
 17 21  1  0        0
 16 22  1  0        0
M  END
>  <Reference Substance (en)>
Robinetin

>  <Product number>
82645

>  <CAS number>
490-31-3

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
Norkanugin; 3,3',4',5',7-Pentahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Gleditsia sp.
Robinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82645

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)=C1O

$$$$
C22H24O6
  cdxl220010282517572D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.0277   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262   -1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -1.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    0.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
 27 28  1  0        0
 13 25  1  0        0
 12 27  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  7  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  8  2  0        0
  1 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  2  2  0        0
  5 17  1  0        0
  4 18  1  0        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 15  1  0        0
 10 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 11  1  0        0
M  END
>  <Reference Substance (en)>
Schizandrin C

>  <Product number>
82647

>  <CAS number>
61301-33-5

>  <Molecular formula>
C22H24O6

>  <Molecular weight>
384.42

>  <Synonyms>
Schisandrin C; Wuweizisu C

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82647

>  <SMILES>
CC(CC1=CC2=C3OCO2)C(C)CC4=CC5=C(OCO5)C(OC)=C4C1=C3OC

$$$$
C16H18O9
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -0.0029    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    1.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  1 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 19  1  6        0
 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 19 23  1  0        0
 13 12  1  6        0
M  END
>  <Reference Substance (en)>
Scopolin

>  <Product number>
82649

>  <CAS number>
531-44-2

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
7-Hydroxy 6-methoxycoumarin 7-glucoside; Scopoletin 7-glucoside; Scopoloside

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Hedera sp.
Hydrophyllum sp.
Mentzelia sp.
Scopolia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82649

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O1

$$$$
C30H45ClO6
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -3.1176   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -1.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    2.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    1.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    1.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.6824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935   -2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350    0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 38 39  2  0        0
 38 40  1  0        0
  6 35  1  6        0
 19 38  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 21 23  1  6        0
 20 24  1  6        0
 19 25  1  6        0
 18 26  1  1        0
 17 27  1  6        0
 13 28  1  1        0
 14 29  1  6        0
  5 30  1  6        0
  1 31  1  0        0
  1 32  1  0        0
 12 33  1  0        0
 33 34  1  0        0
M  END
>  <Reference Substance (en)>
Senegenin

>  <Product number>
82650

>  <CAS number>
2469-34-3 

>  <Molecular formula>
C30H45O6Cl

>  <Molecular weight>
537.14

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82650

>  <SMILES>
O[C@@H]1[C@H](O)[C@@]([C@]2([H])CC[C@@]3(C)C4=C(C(CCl)C[C@]3([H])[C@@]2(C)C1)[C@]5([H])CC(C)(C)CC[C@@]5(CC4)C(O)=O)(C)C(O)=O

$$$$
C17H26O11
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -0.4213   -0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -2.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    0.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
  8 30  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  3  8  1  0        0
  8  9  2  0        0
  5 10  1  1        0
  6 11  1  1        0
  7 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 12 18  1  6        0
 17 19  1  6        0
 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 21 23  1  0        0
  6 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26  5  1  0        0
 26 27  1  0        0
 26 28  1  1        0
 24 29  1  1        0
M  END
>  <Reference Substance (en)>
Shanzhiside methyl ester

>  <Product number>
82651

>  <CAS number>
64421-28-9

>  <Molecular formula>
C17H26O11

>  <Molecular weight>
406.39

>  <Class>
Isoprenoids

>  <Occurrence>
Lamium sp.
Lippia sp.
Phlomis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82651

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1([C@H](O)C[C@@]3(O)C)[H])OC

$$$$
C54H92O24
  cdxl220010282517572D

 83 90  0  0  1  0  0  0  0  0999 V2000
   -4.6062   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -1.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201   -3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -4.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -2.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    4.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    4.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    3.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -2.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364   -3.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655   -3.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364   -2.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798   -2.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798   -4.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652   -5.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    2.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    4.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    5.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    4.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    4.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367   -2.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -1.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -4.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -3.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
  2 18  1  1        0
  3 19  1  0        0
  3 20  1  0        0
  5 21  1  6        0
  9 22  1  1        0
 10 23  1  1        0
 12 24  1  6        0
 14 25  1  6        0
 13 26  1  1        0
 17 27  1  0        0
 27 28  1  0        0
 27 29  1  6        0
 17 30  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 32 34  1  6        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 33 38  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  6        0
 44 45  1  0        0
 46 45  1  6        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 39 52  1  1        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 53  1  0        0
 53 59  1  6        0
 58 60  1  6        0
 57 61  1  1        0
 56 62  1  6        0
 55 63  1  1        0
 63 64  1  0        0
 40 65  1  6        0
 41 66  1  1        0
 47 67  1  1        0
 48 68  1  6        0
 49 69  1  1        0
 50 70  1  6        0
 70 71  1  0        0
 18 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 74 78  1  1        0
 78 79  1  0        0
 75 80  1  6        0
 76 81  1  1        0
 77 82  1  6        0
 72 83  1  6        0
M  END
>  <Reference Substance (en)>
Siamenoside I

>  <Product number>
82652

>  <CAS number>
126105-12-2

>  <Molecular formula>
C54H92O24

>  <Molecular weight>
1125.31

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82652

>  <SMILES>
CC1(C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]3([H])C1=CC[C@]4([H])[C@@]3(C)[C@H](O)C[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@H]6[C@H](O[C@]7([H])O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)O6

$$$$
C25H22O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -4.2809    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  3 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  7  5  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  1  0        0
 17 20  1  0        0
 18 19  1  0        0
 19 22  1  0        0
 21 20  1  0        0
 14 17  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  2 27  1  0        0
 10 28  1  1        0
 28 29  1  0        0
 18 30  1  6        0
 19 31  2  0        0
 23 32  1  0        0
 25 33  1  0        0
M  END
>  <Reference Substance (en)>
Silybin A

>  <Product number>
82653

>  <CAS number>
22888-70-6

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin b1; Silybum substance E6; Silymarin I

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82653

>  <SMILES>
OC1=CC=C([C@H]2OC(C=C([C@H](OC3=C4C(O)=CC(O)=C3)[C@@H](O)C4=O)C=C5)=C5O[C@@H]2CO)C=C1OC

$$$$
C25H22O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -4.2809    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  3 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  7  5  1  1        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  1  0        0
 17 20  1  0        0
 18 19  1  0        0
 19 22  1  0        0
 21 20  1  0        0
 14 17  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  2 27  1  0        0
 10 28  1  6        0
 28 29  1  0        0
 18 30  1  6        0
 19 31  2  0        0
 23 32  1  0        0
 25 33  1  0        0
M  END
>  <Reference Substance (en)>
Silybin B

>  <Product number>
82654

>  <CAS number>
142797-34-0

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silybin a1

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82654

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C([C@H](OC3=C4C(O)=CC(O)=C3)[C@@H](O)C4=O)C=C5)=C5O[C@H]2CO)C=C1OC

$$$$
C29H48O
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -3.8997   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -1.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
  9 17  1  6        0
 10 18  1  1        0
 14 19  1  6        0
 13 20  1  1        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 23 25  1  6        0
 24 26  1  0        0
 24 27  1  6        0
 26 28  2  0        0
 28 29  1  0        0
 29 30  1  1        0
 30 31  1  0        0
 29 32  1  0        0
 32 33  1  0        0
 32 34  1  0        0
M  END
>  <Reference Substance (en)>
Stigmasterol

>  <Product number>
82658

>  <CAS number>
83-48-7

>  <Molecular formula>
C29H48O

>  <Molecular weight>
412.70

>  <Synonyms>
Stigmasta 5,22-diene 3beta-ol; Stigmasterin

>  <Class>
Isoprenoids

>  <Occurrence>
Ruscus sp.
Serenoa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82658

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@H](C)/C=C/[C@H](C(C)C)CC)[H]

$$$$
C9H10O5
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0711    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  2  8  1  0        0
  6 10  1  0        0
  4 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
M  END
>  <Reference Substance (en)>
Syringic acid

>  <Product number>
82659

>  <CAS number>
530-57-4

>  <Molecular formula>
C9H10O5

>  <Molecular weight>
198.18

>  <Synonyms>
Cedar acid; Gallic acid 3,5-dimethyl ether; 4-Hydroxy 3,5-dimethoxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82659

>  <SMILES>
OC1=C(C=C(C=C1OC)C(O)=O)OC

$$$$
C21H24O6
  cdxl220010282517572D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.2833    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
  3 24  1  0        0
 16 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  2 20  1  0        0
 17 21  1  0        0
 11 22  2  0        0
  9 23  2  0        0
M  END
>  <Reference Substance (en)>
Tetrahydrocurcumin

>  <Product number>
82665

>  <CAS number>
36062-04-1

>  <Molecular formula>
C21H24O6

>  <Molecular weight>
372.42

>  <Synonyms>
Tetrahydrodiferuloylmethane

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82665

>  <SMILES>
OC1=CC=C(CCC(CC(CCC2=CC(OC)=C(O)C=C2)=O)=O)C=C1OC

$$$$
C20H22O9
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -1.9585   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438    0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -0.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    2.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    2.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
  3 16  1  0        0
  1 17  1  0        0
  6 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 21 25  1  1        0
 19 26  1  1        0
 20 27  1  6        0
 22 28  1  6        0
 26 29  1  0        0
 23 18  1  1        0
M  END
>  <Reference Substance (en)>
2,3,4',5-Tetrahydroxystilbene 2-glucoside

>  <Product number>
82666

>  <CAS number>
82373-94-2

>  <Molecular formula>
C20H22O9

>  <Molecular weight>
406.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygonum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82666

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC(O)=C2

$$$$
C18H16O9
  cdxl220010282517572D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.7747   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  2 22  1  0        0
  4 24  1  0        0
  8 26  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
3',4',5,7-Tetrahydroxy 3,6,8-trimethoxyflavone

>  <Product number>
82667

>  <CAS number>
61451-85-2

>  <Molecular formula>
C18H16O9

>  <Molecular weight>
376.32

>  <Class>
Flavonoids

>  <Occurrence>
Arum sp.
Gymnosperma sp.
Pluchea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82667

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC(O)=C(O)C=C3)=C1OC

$$$$
C7H8N4O2
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.9881    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  1  9  1  0        0
  4 10  2  0        0
  6 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  5  1  0        0
M  END
>  <Reference Substance (en)>
Theophylline

>  <Product number>
82668

>  <CAS number>
58-55-9

>  <Molecular formula>
C7H8N4O2

>  <Molecular weight>
180.17

>  <Synonyms>
1,3-Dimethylxanthine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Citrus sp.
Coffea sp.
Cola sp.
Ilex sp.
Paullinia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82668

>  <SMILES>
CN1C(N(C)C(C2=C1N=CN2)=O)=O

$$$$
C10H16O
  cdxl220010282517572D

 11 12  0  0  1  0  0  0  0  0999 V2000
    0.9674   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  5  6  1  1        0
  4  6  1  1        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  2 10  2  0        0
  1 11  1  0        0
M  END
>  <Reference Substance (en)>
alpha,beta-Thujone

>  <Product number>
82669

>  <CAS number>
76231-76-0

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Class>
Isoprenoids

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82669

>  <SMILES>
CC(C)[C@]12CC(C(C)[C@H]1C2)=O

$$$$
C19H18O9
  cdxl220010282517572D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.1301   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
  2 21  1  0        0
  4 23  1  0        0
  8 25  1  0        0
 13 27  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
4',5,7-Trihydroxy 3,3',6,8-tetramethoxyflavone

>  <Product number>
82674

>  <CAS number>
58130-91-9

>  <Molecular formula>
C19H18O9

>  <Molecular weight>
390.35

>  <Class>
Flavonoids

>  <Occurrence>
Baccharis sp.
Gutierrezia sp.
Gymnosperma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82674

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC(OC)=C(O)C=C3)=C1OC

$$$$
C18H16O8
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.7679   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    1.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 21  1  0        0
  4 23  1  0        0
  8 25  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
4',5,7-Trihydroxy 3,6,8-trimethoxyflavone

>  <Product number>
82675

>  <CAS number>
57393-71-2

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
Sarothrin

>  <Class>
Flavonoids

>  <Occurrence>
Baccharis sp.
Gutierrezia sp.
Gymnosperma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82675

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C(OC)=C2OC(C3=CC=C(O)C=C3)=C1OC

$$$$
C34H42O20
  cdxl220010282517572D

 55 60  0  0  1  0  0  0  0  0999 V2000
    0.4867    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    2.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    2.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    3.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -2.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -2.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -1.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -1.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -0.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -3.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -2.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -2.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  1  0        0
  1 54  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13  1  1  0        0
  1 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 12  1  0        0
 10 12  1  0        0
  2 17  1  0        0
  4 18  1  0        0
  9 19  1  0        0
  8 20  2  0        0
 14 21  1  0        0
 22 19  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 37 39  1  1        0
 35 40  1  1        0
 34 41  1  1        0
 36 42  1  6        0
 30 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 45 49  1  6        0
 47 50  1  6        0
 48 51  1  6        0
 46 52  1  1        0
 43 53  1  6        0
M  END
>  <Reference Substance (en)>
Typhaneoside

>  <Product number>
82676

>  <CAS number>
104472-68-6

>  <Molecular formula>
C34H42O20

>  <Molecular weight>
770.69

>  <Synonyms>
Isorhamnetin 3-(2''-rhamnosylrutinoside); 3,4',5,7-Tetrahydroxy 3'-methoxyflavone 3-(2''-rhamnosylrutinoside)

>  <Class>
Flavonoids

>  <Occurrence>
Calendula sp.
Ginkgo sp.
Typha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82676

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O2)=C(C5=CC(OC)=C(O)C=C5)O6)=O)C6=C1

$$$$
C8H8O3
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0713    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  3 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  2 10  1  0        0
M  END
>  <Reference Substance (en)>
Vanillin

>  <Product number>
82678

>  <CAS number>
121-33-5

>  <Molecular formula>
C8H8O3

>  <Molecular weight>
152.15

>  <Synonyms>
4-Hydroxy 3-methoxybenzaldehyde; Vanillic aldehyde

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Ononis sp.
Vanilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82678

>  <SMILES>
O=CC1=CC=C(O)C(OC)=C1

$$$$
C27H39NO2
  cdxl220010282517572D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -3.4712   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.3382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    0.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -1.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -1.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0        0
  1  4  1  0        0
  5  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 11  9  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 24  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 19 25  1  1        0
 22 26  1  1        0
 20 27  1  1        0
 17 28  1  0        0
  4 29  1  1        0
 10 30  1  1        0
  9 31  1  6        0
  5 32  1  1        0
 18 33  1  6        0
M  END
>  <Reference Substance (en)>
Veratramine

>  <Product number>
82679

>  <CAS number>
60-70-8

>  <Molecular formula>
C27H39NO2

>  <Molecular weight>
409.61

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82679

>  <SMILES>
[H][C@@]1([C@H](O)C[C@H](C)CN1)[C@@H](C)C2=C(C)C3=C(C=C2)[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])C3

$$$$
C10H16N4O7
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
    0.7170    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  5  7  1  0        0
  3  8  1  0        0
  1  9  2  0        0
  2 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 17 18  1  0        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
M  END
>  <Reference Substance (en)>
Vicine

>  <Product number>
82680

>  <CAS number>
152-93-2 

>  <Molecular formula>
C10H16N4O7

>  <Molecular weight>
304.26

>  <Synonyms>
Divicine beta-D-glucopyranoside; Vicioside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Momordica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82680

>  <SMILES>
NC1=NC(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(N)N1)=O

$$$$
C28H38O6
  cdxl220010282517572D

 38 43  0  0  1  0  0  0  0  0999 V2000
   -3.9397   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -1.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    2.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  6        0
 10 19  1  1        0
 13 20  1  1        0
  7 21  1  6        0
  8 21  1  6        0
  4 22  2  0        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 25 33  1  6        0
 26 34  1  6        0
 27 35  1  1        0
 31 36  2  0        0
 30 37  1  0        0
 29 38  1  0        0
M  END
>  <Reference Substance (en)>
Withanone

>  <Product number>
82683

>  <CAS number>
27570-38-3

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82683

>  <SMILES>
C[C@]12C(C=CC[C@]1(O)[C@@H](O3)[C@@H]3[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5(O)[C@H](C)[C@@]6([H])CC(C)=C(C)C(O6)=O)[H])=O

$$$$
C22H20O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -0.7249    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    0.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    1.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 31 32  2  0        0
 31 33  1  0        0
  4 29  1  0        0
 24 31  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  6        0
 21 27  1  1        0
 23 28  1  1        0
 20 18  1  6        0
M  END
>  <Reference Substance (en)>
Wogonoside

>  <Product number>
82684

>  <CAS number>
51059-44-0

>  <Molecular formula>
C22H20O11

>  <Molecular weight>
460.39

>  <Synonyms>
5,7-Dihydroxy 8-methoxyflavone 7-glucuronide; Glychionide B; Oroxindin; Wogonin 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82684

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C(OC)=C2OC(C4=CC=CC=C4)=C1

$$$$
C21H27ClN2O3
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
    2.0839    1.7338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    0.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 23 29  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9  6  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 16  1  0        0
 14 15  1  0        0
 15 18  1  0        0
 17 16  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 19 23  1  6        0
 23 24  2  0        0
 17 25  1  1        0
 18 26  1  6        0
 14 27  1  6        0
 20 28  1  6        0
M  END
>  <Reference Substance (en)>
Yohimbine hydrochloride

>  <Product number>
82685

>  <CAS number>
65-19-0

>  <Molecular formula>
C21H26N2O3 × HCl

>  <Molecular weight>
390.91

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aspidosperma sp.
Pausinystalia sp.
Rauvolfia sp.
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82685

>  <SMILES>
O=C([C@@H]1[C@@]2([H])C[C@@]3([H])C4=C(CCN3C[C@]2([H])CC[C@@H]1O)C5=CC=CC=C5N4)OC.Cl

$$$$
C17H26O11
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -1.1068   -1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -2.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -0.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -0.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  6 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 17 18  1  0        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
 11 22  1  6        0
  5 23  1  1        0
  4 24  1  1        0
  7 25  1  1        0
  9 26  1  1        0
  9 27  1  6        0
 26 28  1  0        0
 28 29  1  0        0
 28 30  2  0        0
M  END
>  <Reference Substance (en)>
8-Acetylharpagide

>  <Product number>
82700

>  <CAS number>
6926-14-3

>  <Molecular formula>
C17H26O11

>  <Molecular weight>
406.38

>  <Synonyms>
Harpagide 8-acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Caryopteris sp.
Lagochilus sp.
Scrophularia sp.
Stachys sp.
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82700

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@H](O)C[C@]3(C)OC(C)=O)(O)C=CO2

$$$$
C14H8O2
  cdxl220010282517572D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 10 15  2  0        0
  7 16  2  0        0
M  END
>  <Reference Substance (en)>
Anthraquinone

>  <Product number>
82729

>  <CAS number>
84-65-1

>  <Molecular formula>
C14H8O2

>  <Molecular weight>
208.22

>  <Class>
Quinones

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82729

>  <SMILES>
O=C1C2=C(C=CC=C2)C(C3=CC=CC=C31)=O

$$$$
C41H32O26
  cdxl220010282517572D

 67 72  0  0  1  0  0  0  0  0999 V2000
   -1.1958    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792   -0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    1.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    4.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -2.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -4.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -4.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    2.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    2.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    4.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    4.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  6        0
  4  8  1  6        0
  8 27  1  0        0
 27  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 28  2  0        0
 28 10  1  0        0
  7 16  1  0        0
 16 17  1  0        0
 16 18  2  0        0
 17 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 17  1  0        0
 20 24  1  0        0
 21 25  1  0        0
 22 26  1  0        0
 15 29  1  0        0
 14 30  1  0        0
 13 31  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 33 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 35  1  0        0
 37 41  1  0        0
 38 42  1  0        0
 39 43  1  0        0
 44 45  1  0        0
 45 46  2  0        0
 45 47  1  0        0
 47 48  2  0        0
 48 49  1  0        0
 49 50  2  0        0
 50 51  1  0        0
 51 52  2  0        0
 52 47  1  0        0
 49 53  1  0        0
 50 54  1  0        0
 51 55  1  0        0
 56 57  1  0        0
 57 58  2  0        0
 57 59  1  0        0
 59 60  2  0        0
 60 61  1  0        0
 61 62  2  0        0
 62 63  1  0        0
 63 64  2  0        0
 64 59  1  0        0
 61 65  1  0        0
 62 66  1  0        0
 63 67  1  0        0
  1 32  1  1        0
  6 56  1  6        0
  3 44  1  1        0
M  END
>  <Reference Substance (en)>
1,2,3,4,6-Pentagalloyl beta-D-glucose

>  <Product number>
82752

>  <CAS number>
14937-32-7

>  <Molecular formula>
C41H32O26

>  <Molecular weight>
940.69

>  <Synonyms>
Gallotannin 15

>  <Class>
Tannins

>  <Occurrence>
Betula sp.
Canarium sp.
Carpinus sp.
Cornus sp.
Elaeocarpus sp.
Euphorbia sp.
Haemotoxylum sp.
Hamamelis sp.
Paeonia sp.
Pelargonium sp.
Picrorhiza sp.
Pistacia sp.
Primula sp.
Punica sp.
Quercus sp.

Rhus sp.
Sanguisorba sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82752

>  <SMILES>
O=C(C1=CC(O)=C(O)C(O)=C1)OC[C@@H]2[C@@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)[C@H](OC(C4=CC(O)=C(O)C(O)=C4)=O)[C@@H](OC(C5=CC(O)=C(O)C(O)=C5)=O)[C@H](OC(C6=CC(O)=C(O)C(O)=C6)=O)O2

$$$$
C30H42O8
  cdxl220010282517572D

 41 46  0  0  1  0  0  0  0  0999 V2000
   -1.7766   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -0.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    0.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    3.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -2.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -3.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -1.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -4.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 25  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 25  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 13 18  1  1        0
 14 19  1  1        0
 10 20  1  1        0
  5 21  1  1        0
  2 22  1  1        0
  9 23  1  6        0
 22 24  1  0        0
 17 26  2  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 17  1  0        0
 28 31  2  0        0
 24 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 24  1  0        0
 33 37  1  6        0
 35 38  1  6        0
 36 39  1  6        0
 24 40  1  6        0
 34 41  1  1        0
M  END
>  <Reference Substance (en)>
Proscillaridin A

>  <Product number>
82774

>  <CAS number>
466-06-8

>  <Molecular formula>
C30H42O8

>  <Molecular weight>
530.66

>  <Synonyms>
Scillarenin 3beta-rhamnoside

>  <Class>
Isoprenoids

>  <Occurrence>
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82774

>  <SMILES>
C[C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C4CC[C@@]3([H])[C@@]1(O)CC[C@@H]2C6=COC(C=C6)=O

$$$$
C14H18O2
  cdxl220010282517572D

 16 17  0  0  1  0  0  0  0  0999 V2000
   -0.6930    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  6  7  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  5 10  2  0        0
  9 11  1  6        0
  2 12  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
  4 16  1  0        0
M  END
>  <Reference Substance (en)>
Pterosin B

>  <Product number>
82794

>  <CAS number>
34175-96-7

>  <Molecular formula>
C14H18O2

>  <Molecular weight>
218.30

>  <Class>
Isoprenoids

>  <Occurrence>
Pteridium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82794

>  <SMILES>
O=C1C2=C(C)C(CCO)=C(C)C=C2C[C@H]1C

$$$$
C14H13NO4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.1513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
 16 17  1  0        0
 18 19  1  0        0
 10 14  1  0        0
  9 16  1  0        0
  3 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  2  1  0        0
M  END
>  <Reference Substance (en)>
Skimmianine

>  <Product number>
82838

>  <CAS number>
83-95-4

>  <Molecular formula>
C14H13NO4

>  <Molecular weight>
259.26

>  <Synonyms>
Chloroxylonine; beta-Fagarine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aegle sp.
Dictamnus sp.
Esenbeckia sp.
Evodia sp.
Fagara sp.
Haplophyllum sp.
Melicope sp.
Ruta sp.
Skimmia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82838

>  <SMILES>
COC(C1=NC(OC=C2)=C2C(OC)=C1C=C3)=C3OC

$$$$
C22H20O13
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
   -2.8581   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  2  0        0
 33 35  1  0        0
  1 33  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  1  0        0
  2 16  1  0        0
 10 17  2  0        0
  7 18  2  0        0
 14 19  1  0        0
 11 20  1  0        0
 13 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 27 31  1  0        0
 12 32  1  0        0
M  END
>  <Reference Substance (en)>
Carminic acid

>  <Product number>
82865

>  <CAS number>
1260-17-9

>  <Molecular formula>
C22H20O13

>  <Molecular weight>
492.93

>  <Synonyms>
Cochineal Red PWD; Sun Red 1

>  <Class>
Quinones

>  <Occurrence>
Coccus sp.
Dactylopius sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82865

>  <SMILES>
CC1=C2C(C(C(C(O)=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C4O)=C4C2=O)=O)=CC(O)=C1C(O)=O

$$$$
C25H20O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -4.2809    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  3 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  7  5  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  2  0        0
 17 20  1  0        0
 18 19  1  0        0
 19 22  1  0        0
 21 20  1  0        0
 14 17  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  2 27  1  0        0
 10 28  1  1        0
 28 29  1  0        0
 19 30  2  0        0
 23 31  1  0        0
 25 32  1  0        0
 18 33  1  0        0
M  END
>  <Reference Substance (en)>
2,3-Dehydrosilybin A

>  <Product number>
82877

>  <CAS number>
25166-14-7

>  <Molecular formula>
C25H20O10

>  <Molecular weight>
480.43

>  <Synonyms>
2,3-Dehydrosilymarin

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82877

>  <SMILES>
OC1=CC=C([C@H]2OC(C=C(C(OC3=C4C(O)=CC(O)=C3)=C(O)C4=O)C=C5)=C5O[C@@H]2CO)C=C1OC

$$$$
C25H20O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -4.2809    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  3 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  7  5  1  1        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  2  0        0
 17 20  1  0        0
 18 19  1  0        0
 19 22  1  0        0
 21 20  1  0        0
 14 17  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  2 27  1  0        0
 10 28  1  6        0
 28 29  1  0        0
 18 30  1  0        0
 19 31  2  0        0
 23 32  1  0        0
 25 33  1  0        0
M  END
>  <Reference Substance (en)>
2,3-Dehydrosilybin B

>  <Product number>
82878

>  <CAS number>
142796-24-5

>  <Molecular formula>
C25H20O10

>  <Molecular weight>
480.43

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82878

>  <SMILES>
OC1=CC=C([C@@H]2OC(C=C(C(OC3=C4C(O)=CC(O)=C3)=C(O)C4=O)C=C5)=C5O[C@H]2CO)C=C1OC

$$$$
C18H22O4
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.2014   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  9 12  1  0        0
  8 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 11  1  0        0
 17 19  1  0        0
 16 20  1  0        0
  3 21  1  0        0
  2 22  1  0        0
M  END
>  <Reference Substance (en)>
Nordihydroguaiaretic acid

>  <Product number>
82880

>  <CAS number>
500-38-9

>  <Molecular formula>
C18H22O4

>  <Molecular weight>
302.37

>  <Synonyms>
NDGA

>  <Class>
Phenylpropanes

>  <Occurrence>
Larrea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82880

>  <SMILES>
CC(CC1=CC=C(O)C(O)=C1)C(C)CC2=CC=C(O)C(O)=C2

$$$$
C32H49NO9
  cdxl220010282517572D

 46 52  0  0  1  0  0  0  0  0999 V2000
   -1.7869   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -1.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -2.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    0.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -1.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -0.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    0.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0        0
  1  4  1  0        0
  5  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 11  9  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 31  1  0        0
 30 12  1  0        0
  4 16  1  1        0
 10 17  1  1        0
  5 18  1  1        0
  1 19  1  1        0
 16 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  2  0        0
  6 24  1  1        0
  1 25  1  0        0
  9 25  1  6        0
 12 26  1  6        0
 13 27  1  6        0
 30 28  1  1        0
 15 29  1  1        0
 30 31  1  0        0
 30 33  1  0        0
 31 32  1  0        0
 32 35  1  0        0
 34 33  1  0        0
 34 35  1  0        0
 34 39  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 31 40  1  6        0
 38 41  1  1        0
 35 42  1  6        0
 32 43  1  1        0
 32 44  1  6        0
 21 45  1  0        0
 23 46  1  0        0
M  END
>  <Reference Substance (en)>
Cevadine

>  <Product number>
82921

>  <CAS number>
62-59-9

>  <Molecular formula>
C32H49NO9

>  <Molecular weight>
591.74

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Schoenocaulon sp.
Solanum sp.
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/82921

>  <SMILES>
[H][C@@]12CC[C@]3([H])[C@](O)(O4)[C@@H](OC(/C(C)=C\C)=O)CC[C@]3(C)[C@@]14C[C@]5(O)[C@@]2(O)C[C@H](O)[C@@]([C@@](O)(C)[C@@](CC[C@H](C)C6)([H])N6C7)(O)[C@]57[H]

$$$$
C27H30O15
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -1.4288    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  6 11  1  6        0
  9 12  1  0        0
  3 13  1  0        0
  7 14  2  0        0
 12 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 12  1  0        0
 17 20  1  0        0
  1 21  1  0        0
  2 22  1  6        0
 11 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 11  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 28 33  1  1        0
 30 34  1  1        0
 31 35  1  6        0
 29 36  1  6        0
 26 37  1  6        0
 25 38  1  1        0
 23 39  1  1        0
 24 40  1  6        0
 37 41  1  0        0
 35 42  1  0        0
M  END
>  <Reference Substance (en)>
Vicenin II

>  <Product number>
83000

>  <CAS number>
23666-13-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
6,8-Di-C-glucosylapigenin; 4',5,7-Trihydroxyflavone 6,8-di-C-glucoside; Violantin

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Capsicum sp.
Crataegus sp.
Ephedra sp.
Glycyrrhiza sp.
Hyssopus sp.
Origanum sp.
Passiflora sp.
Sophora sp.
Thymus sp.
Trigonella sp.
Urginea sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83000

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C7H6O3
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.0699   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  5  8  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
M  END
>  <Reference Substance (en)>
p-Hydroxybenzoic acid

>  <Product number>
83051

>  <CAS number>
99-96-7

>  <Molecular formula>
C7H6O3

>  <Molecular weight>
138.12

>  <Synonyms>
4-Carboxyphenol; 4-Hydroxybenzoic acid; p-Salicylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Acacia sp. 
Aloe sp.
Ballota sp.
Beta sp.
Carex sp.
Carum sp.
Cheiranthus sp.
Cimicifuga sp.
Cinnamomum sp.
Coccinia sp.
Cornus sp.
Cyamopsis sp.
Dorema sp.
Fragaria sp.
Galium sp.
Gaultheria sp.
Glob
ularia sp.
Gloriosa sp.
Hyacinthus sp.
Iris sp.
Lonicera sp.
Lycium sp.
Medicago sp.
Melilotus sp.
Polypodium sp.
Prunus sp.
Phyllanthus sp.
Reseda sp.
Rosa sp.
Satureja sp.
Schoenocaulon sp.
Thymus s
p.
Vaccinium sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83051

>  <SMILES>
OC(C=C1)=CC=C1C(O)=O

$$$$
C18H16O5
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.2147   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 15 18  1  0        0
 14 20  1  0        0
 13 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
3',4',5'-Trimethoxyflavone

>  <Product number>
83054

>  <CAS number>
67858-30-4

>  <Molecular formula>
C18H16O5

>  <Molecular weight>
312.32 

>  <Class>
Flavonoids

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83054

>  <SMILES>
O=C1C2=CC=CC=C2OC(C3=CC(OC)=C(C(OC)=C3)OC)=C1

$$$$
C9H10O5
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7844    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  8  1  0        0
  2  7  1  0        0
  1  9  1  0        0
  3 10  1  0        0
  8 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Ethyl gallate

>  <Product number>
83080

>  <CAS number>
831-61-8

>  <Molecular formula>
C9H10O5

>  <Molecular weight>
198.18

>  <Synonyms>
Ethyl 3,4,5-trihydroxybenzoate; Gallic acid ethyl ester; 3,4,5-Trihydroxybenzoic acid ethyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
Hamamelis sp.
Phyllanthus sp.
Putranjiva sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83080

>  <SMILES>
OC1=C(O)C=C(C(OCC)=O)C=C1O

$$$$
C11H12O4
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5007    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
M  END
>  <Reference Substance (en)>
Ethyl trans-caffeate

>  <Product number>
83086

>  <CAS number>
66648-50-8

>  <Molecular formula>
C11H12O4

>  <Molecular weight>
208.21

>  <Synonyms>
trans-Caffeic acid ethyl ester; trans-3,4-Dihydroxycinnamic acid ethyl ester

>  <Class>
Phenylpropanes

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83086

>  <SMILES>
OC1=C(O)C=CC(/C=C/C(OCC)=O)=C1

$$$$
C16H12O5
  cdxl220010282517572D

 23 27  0  0  1  0  0  0  0  0999 V2000
   -2.3553    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  5  1  0        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 16  1  0        0
 18 21  1  0        0
 11 22  1  6        0
 10 23  1  6        0
M  END
>  <Reference Substance (en)>
(-)-Maackiain

>  <Product number>
83103

>  <CAS number>
2035-15-6

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Inermine; Trifolirhizin aglycone

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Maackia sp.
Sophora sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83103

>  <SMILES>
OC(C=C1)=CC2=C1[C@@]3([H])[C@](CO2)([H])C4=CC5=C(OCO5)C=C4O3

$$$$
C19H17N3O3
  cdxl220010282517572D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.2326   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -1.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -0.0414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1370    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    1.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    0.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.0438    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 11  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 22 23  2  0        0
 22 24  2  0        0
 22 25  1  0        0
M  CHG  2  11   1  25  -1
M  END
>  <Reference Substance (en)>
Sempervirine nitrate

>  <Product number>
83105

>  <CAS number>
17994-15-9

>  <Molecular formula>
C19H17N2+ × NO3-

>  <Molecular weight>
335.36

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Gelsemium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83105

>  <SMILES>
[O-][N+]([O-])=O.C12=CC=CC=C1C3=C(C(C=C(CCCC4)C4=C5)=[N+]5C=C3)N2

$$$$
C10H10O2
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.1424   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
  4 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
2-Methoxycinnamaldehyde

>  <Product number>
83155

>  <CAS number>
1504-74-1

>  <Molecular formula>
C10H10O2

>  <Molecular weight>
162.19

>  <Synonyms>
o-Methoxycinnamic aldehyde

>  <Class>
Phenylpropanes

>  <Occurrence>
Cinnamomum sp.
Torreya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83155

>  <SMILES>
O=C/C=C/C1=CC=CC=C1OC

$$$$
C20H20O6
  cdxl220010282517572D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    0.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -2.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  5 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  6        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 20 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 15 26  1  0        0
M  END
>  <Reference Substance (en)>
Cubebin

>  <Product number>
83180

>  <CAS number>
1242843-00-0

>  <Molecular formula>
C20H20O6

>  <Molecular weight>
356.37

>  <Class>
Phenylpropanes

>  <Occurrence>
Aristolochia sp.
Piper sp.
Virola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83180

>  <SMILES>
OC1OC[C@H](CC2=CC=C(OCO3)C3=C2)[C@H]1CC4=CC(OCO5)=C5C=C4

$$$$
C21H22O9
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.8521   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -2.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -0.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  1  0        0
  7 16  2  0        0
  3 17  1  0        0
 11 18  1  0        0
 13 19  1  0        0
 19 20  1  0        0
  8 21  1  6        0
 15 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 15  1  0        0
 15 27  1  1        0
 22 28  1  1        0
 24 29  1  1        0
 25 30  1  6        0
 23 31  1  6        0
 30 32  1  0        0
M  END
>  <Reference Substance (en)>
Aloin B

>  <Product number>
83206

>  <CAS number>
28371-16-6

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
Isobarbaloin

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83206

>  <SMILES>
O=C1C2=C(O)C=CC=C2[C@]([C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)([H])C4=C1C(O)=CC(CO)=C4

$$$$
C30H48O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8575   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -2.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -1.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
 14 24  1  6        0
  5 25  1  1        0
  1 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
 10 29  1  1        0
 17 30  1  1        0
  6 31  1  6        0
  9 32  1  6        0
 21 33  1  0        0
 21 34  1  0        0
M  END
>  <Reference Substance (en)>
Maslinic acid

>  <Product number>
83209

>  <CAS number>
4373-41-5

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

>  <Synonyms>
Crategolic acid; 2alpha-Hydroxyoleanolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Achyranthes sp. 
Centaurium sp.
Chamaenerion sp.
Crataegus sp.
Luffa sp.
Olea sp.
Periploca sp.
Punica sp.
Salvia sp.
Stryphnodendron sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83209

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O)([H])C1(C)C

$$$$
C15H21ClN2O
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -2.0565   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    1.7985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 13 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 11  2  0        0
 14 18  2  0        0
  5 19  1  6        0
  9 20  1  1        0
  7 21  1  1        0
M  END
>  <Reference Substance (en)>
Anagyrine hydrochloride

>  <Product number>
83211

>  <CAS number>
74195-83-8

>  <Molecular formula>
C15H20N2O × HCl

>  <Molecular weight>
280.79

>  <Synonyms>
Monolupine hydrochloride; Rhombinine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anagyris sp.
Baptisia sp.
Caulophyllum sp.
Chamaecytisus sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Spartium sp.
Sophora sp.
Thermopsis sp.
Ulex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83211

>  <SMILES>
O=C1N2C([C@]3([H])C[C@@](C2)([H])[C@@]4([H])CCCCN4C3)=CC=C1.Cl

$$$$
C23H32O6
  cdxl220010282517572D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -2.3411   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -1.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    1.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -0.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  1        0
 12 19  1  1        0
 11 20  1  1        0
  5 21  1  1        0
  4 22  1  1        0
  2 23  1  1        0
 18 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 18  2  0        0
 26 28  2  0        0
 21 29  2  0        0
 21 30  1  0        0
 10 31  1  6        0
  9 32  1  1        0
M  END
>  <Reference Substance (en)>
Strophanthidine

>  <Product number>
83215

>  <CAS number>
66-28-4

>  <Molecular formula>
C23H32O6

>  <Molecular weight>
404.50

>  <Synonyms>
Apocymarin; Convallatoxigenin; Corchorin; Corchoside A aglycone; Corchsularin; Erysimupicrone; k-Strophanthidine

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Antiaris sp.
Castilla sp.
Convallaria sp.
Corchorus sp.
Erysimum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83215

>  <SMILES>
C[C@@]12[C@@](CC[C@@H]2C(CO3)=CC3=O)(O)[C@]4([H])CC[C@]5(O)C[C@@H](O)CC[C@]5(C=O)[C@@]4([H])CC1

$$$$
C15H14O3
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
2',4'-Dihydroxydihydrochalcone

>  <Product number>
83216

>  <CAS number>
53596-71-7

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.28

>  <Class>
Flavonoids

>  <Occurrence>
Empetrum sp.
Ixeridium sp.
Muntingia sp.
Oxytropis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83216

>  <SMILES>
OC1=CC(O)=C(C(CCC2=CC=CC=C2)=O)C=C1

$$$$
C56H90O32
  cdxl220010282517572D

 95104  0  0  1  0  0  0  0  0999 V2000
   -2.2532   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -2.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551   -2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -3.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    1.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    3.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    5.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    5.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    5.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    2.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    4.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    5.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    3.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    2.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   -0.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    3.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    5.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -4.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -6.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -6.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -4.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -4.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7306    6.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775   -1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -1.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4920   -1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4920   -2.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7775    0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  9 15  1  1        0
  3 16  1  1        0
  4 17  1  1        0
 10 18  1  1        0
  5 19  1  6        0
 12 20  1  0        0
 20 15  1  0        0
 20 21  2  0        0
  3 22  1  0        0
 22 23  2  0        0
 25 24  1  1        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 27 31  1  1        0
 29 32  1  1        0
 28 33  1  6        0
 30 34  1  6        0
 31 35  1  0        0
 24 22  1  0        0
 12 36  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 36 37  1  0        0
 42 43  1  6        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 41 50  1  1        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 51  1  0        0
 46 57  1  6        0
 47 58  1  1        0
 48 59  1  6        0
 39 60  1  1        0
 60 61  1  0        0
 40 62  1  6        0
 37 63  1  6        0
 51 64  1  6        0
 56 65  1  6        0
 55 66  1  1        0
 54 67  1  6        0
 53 68  1  1        0
 68 69  1  0        0
 45 70  1  1        0
 44 71  1  1        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 77 34  1  0        0
 75 78  1  1        0
 74 79  1  6        0
 73 80  1  1        0
 72 81  1  1        0
 77 82  1  1        0
 59 83  1  0        0
 84 85  1  0        0
 85 86  1  0        0
 86 87  1  0        0
 87 88  1  0        0
 88 89  1  0        0
 89 84  1  0        0
 32 87  1  0        0
 89 90  1  1        0
 84 91  1  6        0
 85 92  1  1        0
 86 93  1  6        0
 87 94  1  6        0
 90 95  1  0        0
M  END
>  <Reference Substance (en)>
Rebaudioside N

>  <Product number>
83218

>  <CAS number>
1220616-46-5

>  <Molecular formula>
C56H90O32

>  <Molecular weight>
1275.31

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83218

>  <SMILES>
C[C@@]1(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H]2O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=O)CCC[C@]5(C)[C@]1([H])CC[C@]6(CC7=C)[C@@]5([H])CC[C@]
7(O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@]%10([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)C6

$$$$
C12H16N2O
  cdxl220010282517572D

 17 19  0  0  1  0  0  0  0  0999 V2000
   -1.3294    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  6  2  0        0
  9 13  2  0        0
  7 14  1  0        0
  1 15  1  0        0
  3 16  1  0        0
  3 17  1  1        0
  7 17  1  1        0
M  END
>  <Reference Substance (en)>
N-Methylcytisine

>  <Product number>
83219

>  <CAS number>
486-86-2

>  <Molecular formula>
C12H16N2O

>  <Molecular weight>
204.27

>  <Synonyms>
Caulophylline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anagyris sp.
Baptisia sp.
Caulophyllum sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Maackia sp.
Sophora sp.
Spartium sp.
Thermopsis sp.
Ulex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83219

>  <SMILES>
O=C1N2C[C@@]([H])(C3)CN(C)C[C@]3([H])C2=CC=C1

$$$$
C21H33NO8
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -1.3199    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.7777    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3249    2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -0.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882   -1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    0.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    2.6027    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4460   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  3  1  0        0
  1  9  1  1        0
  6 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
 16 19  1  0        0
 14 20  1  1        0
 15 21  1  1        0
  9 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 24 27  1  0        0
  3 28  1  0        0
M  CHG  2   3   1  28  -1
M  END
>  <Reference Substance (en)>
Lasiocarpine N-oxide

>  <Product number>
83220

>  <CAS number>
127-30-0

>  <Molecular formula>
C21H33NO8

>  <Molecular weight>
427.50

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83220

>  <SMILES>
O=C([C@@](C(C)(C)O)(O)[C@H](C)OC)OCC1=CC[N+]2([O-])C1[C@@H](OC(/C(C)=C\C)=O)CC2

$$$$
C30H24O12
  cdxl220010282517572D

 44 50  0  0  1  0  0  0  0  0999 V2000
   -0.0883    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955   -1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064   -0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -1.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  1  1  0        0
  1  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  2  1  0        0
  6 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  7  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 19 21  1  6        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  4 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 29 33  1  0        0
 30 34  1  0        0
  9 35  1  0        0
 11 36  1  0        0
 14 37  1  0        0
 18 38  1  6        0
 24 39  1  0        0
 23 40  1  0        0
  8 41  1  1        0
  4 41  1  1        0
  8 42  1  0        0
 41 43  1  0        0
 41 44  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin A2

>  <Product number>
83223

>  <CAS number>
41743-41-3

>  <Molecular formula>
C30H24O12

>  <Molecular weight>
576.51

>  <Synonyms>
(+)-Epicatechin-(4beta-8,2beta-O-7)-epicatechin; Proanthocyanidin A2

>  <Class>
Tannins

>  <Occurrence>
Arachis sp.
Cinnamomum sp.
Crataegus sp.
Hypericum sp.
Prunus sp.
Theobroma sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83223

>  <SMILES>
OC1=C(O)C=CC([C@]23OC4=C(C(O)=CC(O)=C4)[C@]([C@]3(O)[H])([H])C5=C(C=C(O)C6=C5O[C@H](C7=CC(O)=C(O)C=C7)[C@H](O)C6)O2)=C1

$$$$
C18H14O4
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.4927   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 17 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
 11 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 11  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 16  1  0        0
M  END
>  <Reference Substance (en)>
Pongamol

>  <Product number>
83225

>  <CAS number>
484-33-3

>  <Molecular formula>
C18H14O4

>  <Molecular weight>
294.30

>  <Synonyms>
Lanceolatin C

>  <Class>
Flavonoids

>  <Occurrence>
Milletia sp.
Pongamia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83225

>  <SMILES>
O=C(CC(C1=CC=C(OC=C2)C2=C1OC)=O)C3=CC=CC=C3

$$$$
C51H82O21
  cdxl220010282517572D

 80 89  0  0  1  0  0  0  0  0999 V2000
    4.4034    0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154   -0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -2.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -2.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -0.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -3.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    0.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    2.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    1.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    3.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322    3.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    4.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    5.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    5.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -4.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -5.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392   -4.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -4.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 11 28  1  1        0
 15 29  1  6        0
 16 30  1  1        0
 19 31  1  1        0
 20 32  1  6        0
 22 33  1  6        0
 23 34  1  6        0
 25 35  1  6        0
  5 36  1  1        0
 27 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 27  1  0        0
 38 42  1  1        0
 40 43  1  1        0
 27 44  1  6        0
 39 45  1  6        0
 27 26  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 47 52  1  1        0
 46 53  1  6        0
 51 54  1  1        0
 50 55  1  1        0
 49 56  1  1        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 57  1  0        0
 57 63  1  6        0
 62 64  1  6        0
 61 65  1  6        0
 60 66  1  1        0
 59 67  1  6        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 68  1  0        0
 72 74  1  0        0
 70 75  1  1        0
 68 76  1  1        0
 73 77  1  1        0
 69 78  1  6        0
 41 74  1  6        0
 53 57  1  0        0
 42 79  1  0        0
 49 45  1  0        0
 72 80  1  1        0
M  END
>  <Reference Substance (en)>
Paris VII

>  <Product number>
83226

>  <CAS number>
68124-04-9

>  <Molecular formula>
C51H82O21

>  <Molecular weight>
1031.20

>  <Synonyms>
Chonglouoside VII; Dioscinin; 17-Hydroxyparis II; Paris saponin VII; Pennogenin 3-O-rhamnosylchacotrioside; Saponin Tg

>  <Class>
Isoprenoids

>  <Occurrence>
Paris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83226

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O[C@]4([H])O[C@@H](C)[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@]6([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC1=CC[
C@]7([H])[C@]2([H])CC[C@@]8(C)[C@@]7([H])C[C@@](O9)([H])[C@]8(O)[C@H](C)[C@]%109CC[C@@H](C)CO%10

$$$$
C18H22O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
    0.0656   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    1.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  4  1  0        0
  8 11  1  0        0
 11  7  2  0        0
 10 12  2  0        0
  7 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 15 17  1  0        0
  1 18  1  1        0
 18 19  1  0        0
 19 20  1  1        0
  6 21  1  1        0
  5 22  1  1        0
  8 23  1  1        0
 19 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 19  1  0        0
 24 29  1  1        0
 26 30  1  1        0
 25 31  1  6        0
 27 32  1  6        0
 32 33  1  0        0
M  END
>  <Reference Substance (en)>
Asperuloside

>  <Product number>
83229

>  <CAS number>
14259-45-1

>  <Molecular formula>
C18H22O11

>  <Molecular weight>
414.36

>  <Class>
Isoprenoids

>  <Occurrence>
Arctostaphylos sp.
Galium sp.
Morinda sp.
Plantago sp.
Rubia sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83229

>  <SMILES>
O=C1O[C@]2([H])[C@]3([H])C1=CO[C@@H](O[C@]4([C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[H])[C@]3([H])C(COC(C)=O)=C2

$$$$
C15H26ClNO5
  cdxl220010282517572D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.6196   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    0.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -0.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    1.0085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  1  0        0
 12 15  1  0        0
 15 16  1  1        0
 15 17  1  0        0
  3 18  1  1        0
  2 19  1  6        0
 14 20  1  0        0
 14 21  1  0        0
 12 22  1  6        0
M  END
>  <Reference Substance (en)>
Indicine hydrochloride

>  <Product number>
83234

>  <CAS number>
1195140-94-3

>  <Molecular formula>
C15H25NO5 × HCl

>  <Molecular weight>
335.83

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Messerschmidia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83234

>  <SMILES>
O=C([C@@]([C@@H](O)C)(O)C(C)C)OCC1=CCN2[C@@]1([H])[C@H](O)CC2.Cl

$$$$
C15H25NO6
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.0905   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.5689    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.1842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  1  0        0
 12 15  1  0        0
 15 16  1  1        0
 15 17  1  0        0
  3 18  1  1        0
  2 19  1  6        0
 14 20  1  0        0
 14 21  1  0        0
 12 22  1  6        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Indicine N-oxide

>  <Product number>
83235

>  <CAS number>
41708-76-3

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.37

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Messerschmidia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83235

>  <SMILES>
O=C([C@@]([C@@H](O)C)(O)C(C)C)OCC1=CC[N+]2([O-])[C@@]1([H])[C@H](O)CC2

$$$$
C16H27NO6
  cdxl220010282517572D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -3.1862    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.6046    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8820   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.2304    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1687    0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 16 23  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 17 20  1  0        0
 17 21  1  0        0
  4 22  1  0        0
M  CHG  2   4   1  22  -1
M  END
>  <Reference Substance (en)>
Heliotrine N-oxide

>  <Product number>
83236

>  <CAS number>
6209-65-0

>  <Molecular formula>
C16H27NO6

>  <Molecular weight>
329.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83236

>  <SMILES>
[H][C@@]12[C@@H](O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@@H](C)OC)=O

$$$$
C16H28ClNO6
  cdxl220010282517572D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.6798    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.0193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 16 23  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 17 20  1  0        0
 17 21  1  0        0
 17 22  1  0        0
M  END
>  <Reference Substance (en)>
Europine hydrochloride

>  <Product number>
83237

>  <CAS number>
570-19-4

>  <Molecular formula>
C16H27NO6 × HCl

>  <Molecular weight>
365.86

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83237

>  <SMILES>
[H][C@@]12[C@@H](O)CCN1CC=C2COC([C@@](C(O)(C)C)(O)[C@H](C)OC)=O.Cl

$$$$
C16H27NO7
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -3.1860    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.4061    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -1.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    1.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    1.0321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1685    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 16 24  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 17 20  1  0        0
 17 21  1  0        0
 17 22  1  0        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Europine N-oxide

>  <Product number>
83238

>  <CAS number>
65582-53-8

>  <Molecular formula>
C16H27NO7

>  <Molecular weight>
345.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83238

>  <SMILES>
[H][C@@]12[C@@H](O)CC[N+]1([O-])CC=C2COC([C@@](C(O)(C)C)(O)[C@H](C)OC)=O

$$$$
C14H10O5
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 13 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 10 15  2  0        0
  2 16  1  0        0
  6 17  1  0        0
M  END
>  <Reference Substance (en)>
Isogentisin

>  <Product number>
83239

>  <CAS number>
491-64-5

>  <Molecular formula>
C14H10O5

>  <Molecular weight>
258.23

>  <Synonyms>
1,3-Dihydroxy 7-methoxyxanthone

>  <Class>
Phenylpropanes

>  <Occurrence>
Gentiana sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83239

>  <SMILES>
O=C1C2=C(C=CC(OC)=C2)OC3=CC(O)=CC(O)=C31

$$$$
C32H48O4
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -1.7968   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -3.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -3.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
  3 36  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  2  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
 23 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
  5 28  1  1        0
 18 29  1  1        0
 17 30  1  1        0
 10 31  1  1        0
 14 32  1  6        0
  6 33  1  6        0
 22 34  1  1        0
 21 35  1  6        0
M  END
>  <Reference Substance (en)>
3-O-Acetyl 9,11-dehydro beta-boswellic acid

>  <Product number>
83240

>  <CAS number>
122651-20-1

>  <Molecular formula>
C32H48O4

>  <Molecular weight>
496.73

>  <Synonyms>
9,11-Dehydro beta-boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83240

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)C2=CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)C(O)=O

$$$$
C13H24KNO9S3
  cdxl220010282517572D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -3.5723    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  2  0        0
 23 26  1  0        0
 11 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
 10 11  1  0        0
 12  9  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 13 18  1  1        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
 21 22  1  0        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucoberteroin potassium salt

>  <Product number>
83241

>  <CAS number>
245550-65-6

>  <Molecular formula>
C13H24NO9S3K

>  <Molecular weight>
473.63

>  <Synonyms>
5-(Methylthio)pentylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83241

>  <SMILES>
CSCCCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C12H20KNO9S2
  cdxl220010282517572D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -2.5880    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 21 22  2  0        0
 21 23  2  0        0
 21 24  1  0        0
  9 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  2  0        0
  8  9  1  0        0
 10  7  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
M  CHG  2  24  -1  25   1
M  END
>  <Reference Substance (en)>
Glucobrassicanapin potassium salt

>  <Product number>
83242

>  <CAS number>
245550-58-7

>  <Molecular formula>
C12H20NO9S2K

>  <Molecular weight>
425.52

>  <Synonyms>
4-Pentenylglucosinolate potassiumsalt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp. 
Lepidium sp.
Sinapis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83242

>  <SMILES>
C=CCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C42H52O11
  cdxl220010282517572D

 53 57  0  0  1  0  0  0  0  0999 V2000
   -0.7697   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1684   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1684   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396   -1.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -1.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 44 45  1  0        0
 46 47  1  0        0
 48 49  1  0        0
 50 51  1  0        0
 52 53  1  0        0
 26 42  1  0        0
 27 44  1  0        0
 32 46  1  0        0
 33 48  1  0        0
 14 50  1  0        0
 11 52  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  1  1        0
  3  7  1  6        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  6 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17  6  1  0        0
 15 18  1  0        0
 10 19  1  0        0
 19 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 20 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
  1 36  1  1        0
 22 37  1  1        0
 20 38  1  1        0
 21 39  1  6        0
 29 40  1  6        0
  2 41  1  6        0
M  END
>  <Reference Substance (en)>
Manassantin A

>  <Product number>
83243

>  <CAS number>
88497-87-4

>  <Molecular formula>
C42H52O11

>  <Molecular weight>
732.87

>  <Synonyms>
Saucernetin A

>  <Class>
Phenylpropanes

>  <Occurrence>
Saururus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83243

>  <SMILES>
C[C@@H]1[C@@H](C)[C@@H](C2=CC=C(O[C@H](C)[C@H](O)C3=CC(OC)=C(C=C3)OC)C(OC)=C2)O[C@@H]1C4=CC(OC)=C(O[C@H](C)[C@H](O)C5=CC=C(C(OC)=C5)OC)C=C4

$$$$
C41H48O11
  cdxl220010282517572D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -0.3620   -1.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6171    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0462    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0462   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6171   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    1.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    1.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042   -1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7604   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   -1.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  1  0        0
 47 48  1  0        0
 49 50  1  0        0
 51 52  1  0        0
 26 45  1  0        0
 27 47  1  0        0
 14 49  1  0        0
 11 51  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  1  1        0
  3  7  1  6        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  6 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17  6  1  0        0
 15 18  1  0        0
 10 19  1  0        0
 19 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 20 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
  1 36  1  1        0
 22 37  1  1        0
 20 38  1  1        0
 21 39  1  6        0
 29 40  1  6        0
  2 41  1  6        0
 32 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 33  1  0        0
M  END
>  <Reference Substance (en)>
Manassantin B

>  <Product number>
83244

>  <CAS number>
88497-88-5

>  <Molecular formula>
C41H48O11

>  <Molecular weight>
716.83

>  <Synonyms>
Saucernetin B

>  <Class>
Phenylpropanes

>  <Occurrence>
Saururus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83244

>  <SMILES>
C[C@@H]1[C@@H](C)[C@@H](C2=CC=C(O[C@H](C)[C@H](O)C3=CC(OCO4)=C4C=C3)C(OC)=C2)O[C@@H]1C5=CC(OC)=C(O[C@H](C)[C@H](O)C6=CC=C(C(OC)=C6)OC)C=C5

$$$$
C26H28O14
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -3.5721    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
  3 16  1  0        0
  7 17  2  0        0
 10 18  2  0        0
 14 19  1  0        0
 13 20  1  0        0
 21 20  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 26 27  1  6        0
 24 28  1  6        0
 25 29  1  1        0
 23 30  1  1        0
 30 31  1  0        0
 32 31  1  6        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 33 38  1  1        0
 35 39  1  1        0
 34 40  1  6        0
M  END
>  <Reference Substance (en)>
Morindin

>  <Product number>
83245

>  <CAS number>
60450-21-7

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Morindone 3-O-beta-primeveroside

>  <Class>
Quinones

>  <Occurrence>
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83245

>  <SMILES>
CC1=CC=C2C(C(C(C=CC(O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@H]3O)=C5O)=C5C2=O)=O)=C1O

$$$$
C33H40O19
  cdxl220010282517572D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -5.3604    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    1.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    2.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    3.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    1.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    2.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    1.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    3.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -3.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -3.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  1        0
  3  8  1  1        0
  6  9  1  1        0
  2 10  1  6        0
  5 11  1  6        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 16  1  0        0
 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 18 28  2  0        0
 19 29  1  0        0
 25 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  6        0
 34 38  1  6        0
 35 39  1  6        0
 32 40  1  1        0
 39 41  1  0        0
 41 42  1  6        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 46 48  1  1        0
 44 49  1  1        0
 43 50  1  1        0
 45 51  1  6        0
 31 29  1  6        0
 14 52  1  0        0
M  END
>  <Reference Substance (en)>
Robinin

>  <Product number>
83246

>  <CAS number>
301-19-9

>  <Molecular formula>
C33H40O19

>  <Molecular weight>
740.67

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.
Pueraria sp.
Robinia sp.
Vigna sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83246

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC2=CC(O)=C(C(C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)=C(C5=CC=C(O)C=C5)O6)=O)C6=C2)[C@@H]1O

$$$$
C42H38O20
  cdxl220010282517572D

 62 69  0  0  1  0  0  0  0  0999 V2000
   -2.1434    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    4.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    4.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -4.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -4.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -4.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    5.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    4.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -5.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862   -2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862   -4.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 57 58  2  0        0
 57 59  1  0        0
 60 61  2  0        0
 60 62  1  0        0
 27 57  1  0        0
  2 60  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 16 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 17  1  0        0
 19 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 20  1  0        0
 10 29  2  0        0
 18 30  2  0        0
 25 31  1  0        0
 14 32  1  0        0
  6 33  1  0        0
 24 34  1  0        0
 35 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 35  1  0        0
 36 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 36  1  0        0
 35 32  1  6        0
 40 47  1  6        0
 38 48  1  6        0
 39 49  1  1        0
 37 50  1  1        0
 36 34  1  6        0
 45 51  1  6        0
 43 52  1  6        0
 47 53  1  0        0
 51 54  1  0        0
 44 55  1  1        0
 42 56  1  1        0
M  END
>  <Reference Substance (en)>
Sennoside A1

>  <Product number>
83247

>  <CAS number>
66575-30-2

>  <Molecular formula>
C42H38O20

>  <Molecular weight>
862.75

>  <Synonyms>
Sennoside G

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83247

>  <SMILES>
O=C1C2=C(C=CC=C2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C4C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C(C(C(O)=C7)=C4C=C7C(O)=O)=O)C8=CC(C(O)=O)=CC(O)=C81

$$$$
C36H60O10
  cdxl220010282517572D

 49 54  0  0  1  0  0  0  0  0999 V2000
   -5.1074   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    2.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071   -2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
  6 24  2  0        0
  5 25  1  1        0
 10 25  1  1        0
  8 26  1  1        0
  9 27  1  1        0
 12 28  1  1        0
 29 23  1  1        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 33 35  1  1        0
 31 36  1  1        0
 36 37  1  0        0
  2 38  1  6        0
 11 39  1  6        0
  4 40  1  6        0
 17 41  1  6        0
 32 42  1  6        0
 34 43  1  6        0
 18 44  1  6        0
 21 45  1  6        0
  3 46  1  0        0
  3 47  1  0        0
 22 48  1  0        0
 22 49  1  0        0
M  END
>  <Reference Substance (en)>
Sutherlandioside B

>  <Product number>
83248

>  <CAS number>
1055329-47-9

>  <Molecular formula>
C36H60O10

>  <Molecular weight>
652.87

>  <Class>
Isoprenoids

>  <Occurrence>
Sutherlandia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83248

>  <SMILES>
O=C1[C@@]2(C3)[C@](C[C@H](O)[C@]4([H])[C@@]23CC[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](O)C(C)(C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)([H])C(C)(C)[C@H](O)C1

$$$$
C36H58O9
  cdxl220010282517572D

 48 53  0  0  1  0  0  0  0  0999 V2000
   -5.4645   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4645   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    0.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -2.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    2.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
  6 24  2  0        0
  5 25  1  1        0
 10 25  1  1        0
  8 26  1  1        0
  9 27  1  1        0
 12 28  1  1        0
 29 23  1  1        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 33 35  1  1        0
 31 36  1  1        0
 36 37  1  0        0
 11 38  1  6        0
  4 39  1  6        0
 17 40  1  6        0
 32 41  1  6        0
 34 42  1  6        0
 18 43  1  6        0
 21 44  1  6        0
  3 45  1  0        0
  3 46  1  0        0
 22 47  1  0        0
 22 48  1  0        0
M  END
>  <Reference Substance (en)>
Sutherlandioside D

>  <Product number>
83249

>  <CAS number>
1055329-49-1

>  <Molecular formula>
C36H58O9

>  <Molecular weight>
634.85

>  <Class>
Isoprenoids

>  <Occurrence>
Sutherlandia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83249

>  <SMILES>
O=C1[C@@]2(C3)[C@](C[C@H](O)[C@]4([H])[C@@]23CC[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](O)C(C)(C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)([H])C(C)(C)C=C1

$$$$
C13H16O10
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -2.5004   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  1  8  1  0        0
  2  9  1  0        0
  3 10  1  0        0
  7 11  1  0        0
  7 12  2  0        0
 13 11  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 19  1  6        0
 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 19 23  1  0        0
M  END
>  <Reference Substance (en)>
beta-Glucogallin

>  <Product number>
83250

>  <CAS number>
13405-60-2

>  <Molecular formula>
C13H16O10

>  <Molecular weight>
332.26

>  <Synonyms>
Gallotannin 1; 1-O-Galloyl beta-D-glucose

>  <Class>
Tannins

>  <Occurrence>
Euphorbia sp.
Haematoxylum sp.
Hamamelis sp.
Mangifera sp.
Paeonia sp.
Phyllanthus sp.
Polygonum sp.
Psidium sp.
Sapium sp.
Schinus sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83250

>  <SMILES>
OC1=C(O)C(O)=CC(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=O)=C1

$$$$
C9H10O3
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  6 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
M  END
>  <Reference Substance (en)>
Apocynin

>  <Product number>
83252

>  <CAS number>
498-02-2

>  <Molecular formula>
C9H10O3

>  <Molecular weight>
166.18

>  <Synonyms>
Acetovanillone; 4-Acetylguaiacol; 4'-Hydroxy 3'-methoxyacetophenone; 2-Methoxy 4-acetylphenol

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Buphane sp.
Cocos sp.
Fabiana sp.
Geranium sp.
Iris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83252

>  <SMILES>
OC1=CC=C(C(C)=O)C=C1OC

$$$$
C36H58O9
  cdxl220010282517572D

 49 54  0  0  1  0  0  0  0  0999 V2000
   -4.7963   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    1.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  2  0        0
 47 49  1  0        0
  4 47  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
 19 25  1  0        0
 19 26  1  0        0
 20 27  1  6        0
 17 28  1  1        0
 12 29  1  1        0
  9 30  1  1        0
  7 31  1  1        0
  5 32  1  6        0
 11 33  1  6        0
 18 34  1  6        0
 27 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 39 41  1  6        0
 37 42  1  6        0
 36 43  1  1        0
 38 44  1  1        0
 35 45  1  1        0
 41 46  1  0        0
M  END
>  <Reference Substance (en)>
Eclalbasaponin II

>  <Product number>
83255

>  <CAS number>
78285-90-2

>  <Molecular formula>
C36H58O9

>  <Molecular weight>
634.85

>  <Synonyms>
Ecliptasaponin A

>  <Class>
Isoprenoids

>  <Occurrence>
Eclipta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83255

>  <SMILES>
CC1(C)CC[C@@]([C@@]2([H])C1)([C@H](O)C[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C5(C)C)C(O)=O

$$$$
C43H70O13
  cdxl220010282517572D

 60 66  0  0  1  0  0  0  0  0999 V2000
   -3.2769   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8487   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8484   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487   -1.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200   -2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -2.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  2 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 24 30  1  6        0
 29 31  1  6        0
 27 32  1  6        0
 26 33  1  1        0
 28 34  1  1        0
 33 35  1  0        0
  5 36  1  1        0
  9 37  1  1        0
  3 38  1  0        0
  3 39  1  0        0
  4 40  1  6        0
 10 41  1  6        0
 11 42  1  6        0
 16 43  1  6        0
 21 44  1  0        0
 21 45  1  0        0
 18 46  1  1        0
 47 48  2  0        0
 47 49  1  0        0
 50 49  1  1        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 55 56  1  6        0
 53 57  1  6        0
 54 58  1  1        0
 52 59  1  1        0
 59 60  1  0        0
 17 47  1  1        0
M  END
>  <Reference Substance (en)>
Eclalbasaponin I

>  <Product number>
83256

>  <CAS number>
158511-59-2

>  <Molecular formula>
C42H68O14

>  <Molecular weight>
797.00

>  <Class>
Isoprenoids

>  <Occurrence>
Eclipta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83256

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]2CC[C@@]3(C)[C@](CC[C@]4(C)[C@]3([H])CC=C5[C@@]4(C)C[C@@H](O)[C@]6(C(O[C@@H]7C[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])CC(C)(C)CC6)([H])C2(C)C

$$$$
C16H12O4
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  1 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
M  END
>  <Reference Substance (en)>
Isoformononetin

>  <Product number>
83257

>  <CAS number>
486-63-5

>  <Molecular formula>
C16H12O4

>  <Molecular weight>
268.27

>  <Synonyms>
4'-Hydroxy 7-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83257

>  <SMILES>
O=C(C(C1=CC=C(O)C=C1)=CO2)C(C2=C3)=CC=C3OC

$$$$
C9H8O3
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.1430    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
  3 12  1  0        0
M  END
>  <Reference Substance (en)>
trans-m-Coumaric acid

>  <Product number>
83258

>  <CAS number>
14755-02-3

>  <Molecular formula>
C9H8O3

>  <Molecular weight>
164.16

>  <Synonyms>
trans-3-Hydroxycinnamic acid; (E)-3-(3-Hydroxyphenyl)acrylic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Cinnamomum sp.
Citrullus sp.
Lycopus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83258

>  <SMILES>
O=C(O)/C=C/C1=CC=CC(O)=C1

$$$$
C23H28O12
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -2.5858   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
  7  9  1  0        0
  7 10  2  0        0
 11  9  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 16 17  1  1        0
 14 18  1  1        0
 15 19  1  6        0
 12 20  1  6        0
 18 21  1  0        0
 12 22  1  0        0
 23 22  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 28  1  0        0
 28 32  1  1        0
 27 33  1  1        0
 31 34  1  6        0
 31 35  1  1        0
 26 36  1  0        0
 36 37  2  0        0
 36 38  1  0        0
M  END
>  <Reference Substance (en)>
Negundoside

>  <Product number>
83259

>  <CAS number>
82451-20-5

>  <Molecular formula>
C23H28O12

>  <Molecular weight>
496.47

>  <Class>
Isoprenoids

>  <Occurrence>
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83259

>  <SMILES>
OC1=CC=C(C(O[C@H]2[C@]([H])(O[C@@H]3OC=C(C(O)=O)[C@]4([H])[C@@]3([H])[C@@](C)(O)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)=O)C=C1

$$$$
C16H16O3
  cdxl220010282517572D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  1  0        0
  1 16  1  0        0
  3 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
M  END
>  <Reference Substance (en)>
trans-Pterostilbene

>  <Product number>
83261

>  <CAS number>
537-42-8

>  <Molecular formula>
C16H16O3

>  <Molecular weight>
256.30

>  <Synonyms>
trans-4-Hydroxy 3',5'-dimethoxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Dracaena sp.
Pterocarpus sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83261

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=CC(OC)=CC(OC)=C2

$$$$
C30H50O
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -2.5008   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  2 23  1  1        0
  5 24  1  1        0
  9 25  1  1        0
 18 26  1  1        0
 17 27  1  1        0
  3 28  1  0        0
  3 29  1  0        0
  4 30  1  6        0
 10 31  1  6        0
 12 32  1  6        0
 21 33  1  0        0
 21 34  1  0        0
M  END
>  <Reference Substance (en)>
3beta-Taraxerol

>  <Product number>
83262

>  <CAS number>
127-22-0

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.73

>  <Synonyms>
Alnulin; Skimmiol; Tiliadin

>  <Class>
Isoprenoids

>  <Occurrence>
Mangifera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83262

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@]4(C)C3=CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)([H])C1(C)C

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
 13 20  1  0        0
M  END
>  <Reference Substance (en)>
Luteolin 7-methyl ether

>  <Product number>
83264

>  <CAS number>
20243-59-8

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
3'-Hydroxygenkwanin; 7-O-Methylluteolin; 3',4',5-Trihydroxy 7-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Blumea sp.
Daphne sp.
Gnaphalium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83264

>  <SMILES>
OC1=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=CC(OC)=C1

$$$$
C18H19NO4
  cdxl220010282517572D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -1.4292   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  1 21  1  0        0
 16 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
  2 18  1  0        0
 17 19  1  0        0
  8 20  1  6        0
M  END
>  <Reference Substance (en)>
Norisoboldine

>  <Product number>
83266

>  <CAS number>
23599-69-1

>  <Molecular formula>
C18H19NO4

>  <Molecular weight>
313.35

>  <Synonyms>
Laurelliptine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lindera sp.
Litsea sp.
Monodoro sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83266

>  <SMILES>
OC(C=C(C[C@@](NCCC1=C2)([H])C1=C3C(O)=C2OC)C3=C4)=C4OC

$$$$
C13H18O7
  cdxl220010282517572D

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  2  9  1  0        0
 10  9  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 12 16  1  1        0
 14 17  1  1        0
 13 18  1  6        0
 15 19  1  6        0
 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Orcinol beta-D-glucoside

>  <Product number>
83267

>  <CAS number>
21082-33-7

>  <Molecular formula>
C13H18O7

>  <Molecular weight>
286.28

>  <Synonyms>
1-O-beta-D-Glucosylorcinol; Sakakin

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Curculigo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83267

>  <SMILES>
CC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

$$$$
C20H26O5
  cdxl220010282517572D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -1.4704    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -0.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    1.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 10 15  1  6        0
 15 16  1  0        0
 16  8  1  6        0
 15 17  2  0        0
  7 18  1  1        0
  9 19  1  1        0
  1 20  1  0        0
  6 21  1  0        0
  2 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 11 25  1  0        0
 11 26  1  0        0
  8 27  1  0        0
M  END
>  <Reference Substance (en)>
Rosmanol

>  <Product number>
83268

>  <CAS number>
80225-53-2

>  <Molecular formula>
C20H26O5

>  <Molecular weight>
346.42

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83268

>  <SMILES>
O=C(O1)[C@]23[C@@](C(C)(C)CCC3)([H])[C@@]1([H])[C@@H](O)C4=CC(C(C)C)=C(O)C(O)=C42

$$$$
C45H73NO15
  cdxl220010282517572D

 67 75  0  0  1  0  0  0  0  0999 V2000
   -0.5998    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    2.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    3.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    3.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    0.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    1.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556    2.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -3.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -3.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -2.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731   -3.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    2.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 19 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 19 25  1  1        0
 23 26  1  1        0
  5 27  1  1        0
  9 28  1  1        0
 12 29  1  1        0
  2 30  1  1        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 40 44  1  1        0
 39 45  1  1        0
 42 46  1  1        0
 35 47  1  1        0
 33 48  1  1        0
 41 49  1  6        0
 11 50  1  6        0
 10 51  1  6        0
 17 52  1  6        0
 20 53  1  6        0
 16 54  1  6        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 55  1  0        0
 60 61  1  1        0
 55 62  1  1        0
 57 63  1  1        0
 59 64  1  1        0
 56 65  1  6        0
 48 66  1  0        0
 59 67  1  0        0
 36 67  1  6        0
M  END
>  <Reference Substance (en)>
alpha-Solamargine

>  <Product number>
83270

>  <CAS number>
20311-51-7

>  <Molecular formula>
C45H73NO15

>  <Molecular weight>
868.08

>  <Synonyms>
?-Solanigrine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83270

>  <SMILES>
C[C@H](CC1)CN[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](OC7O[C@H](CO)[C@@H](OC8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@H]7O[C@]9([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)CC[C@]6(C)[C@@]
5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C

$$$$
C45H73NO16
  cdxl220010282517572D

 70 78  0  0  1  0  0  0  0  0999 V2000
   -0.5998    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    2.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    3.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    3.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    1.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    0.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    1.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556    2.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -3.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -3.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -2.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731   -3.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    2.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -0.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153    2.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288    1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858   -0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 19 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 19 25  1  1        0
 23 26  1  1        0
  5 27  1  1        0
  9 28  1  1        0
 12 29  1  1        0
  2 30  1  1        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  6        0
 35 45  1  1        0
 33 46  1  1        0
 11 47  1  6        0
 10 48  1  6        0
 17 49  1  6        0
 20 50  1  6        0
 16 51  1  6        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 52  1  0        0
 57 58  1  1        0
 52 59  1  1        0
 54 60  1  1        0
 56 61  1  1        0
 53 62  1  6        0
 46 63  1  0        0
 56 64  1  0        0
 36 64  1  6        0
 43 45  1  0        0
 39 65  1  1        0
 41 66  1  1        0
 65 67  1  0        0
 40 68  1  6        0
 43 69  1  6        0
 31 70  1  6        0
M  END
>  <Reference Substance (en)>
alpha-Solasonine

>  <Product number>
83271

>  <CAS number>
19121-58-5

>  <Molecular formula>
C45H73NO16

>  <Molecular weight>
884.07

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83271

>  <SMILES>
C[C@H](CC1)CN[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@H]7O[C@]9([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]
9O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C

$$$$
C45H76O19
  cdxl220010282517572D

 72 79  0  0  1  0  0  0  0  0999 V2000
   -3.5133    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    3.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843   -0.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    2.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    4.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435    1.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    3.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    4.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    3.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    1.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    3.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    1.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567    2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853    1.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853   -0.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -2.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148   -0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5435   -3.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5435   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1148   -3.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859   -2.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007   -4.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -0.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 19 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
  5 26  1  1        0
  4 27  1  1        0
 28 25  1  1        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 28  1  0        0
 33 34  1  6        0
 31 35  1  6        0
 30 36  1  1        0
 32 37  1  1        0
 36 38  1  0        0
 23 39  1  6        0
 19 40  1  6        0
 16 41  1  6        0
 20 42  1  6        0
 17 44  1  6        0
 12 43  1  1        0
 11 45  1  6        0
  9 46  1  1        0
 10 47  1  6        0
  2 48  1  1        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 51 55  1  1        0
 52 56  1  1        0
 53 57  1  1        0
 55 58  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 64 65  1  1        0
 60 66  1  1        0
 59 67  1  6        0
 61 68  1  6        0
 63 69  1  0        0
 63 70  1  1        0
 68 71  1  0        0
 54 69  1  6        0
 49 72  1  6        0
M  END
>  <Reference Substance (en)>
Timosaponin B II

>  <Product number>
83272

>  <CAS number>
136656-07-0

>  <Molecular formula>
C45H76O19

>  <Molecular weight>
921.09

>  <Synonyms>
Prototimosaponin A III

>  <Class>
Isoprenoids

>  <Occurrence>
Anemarrhena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83272

>  <SMILES>
C[C@@]12[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@](CC[C@H](C)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(O)O5)([H])C[C@@H](O[C@]7([H])O[C@H](CO)[C@H](O)[C@H]
(O)[C@H]7O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)CC1

$$$$
C14H8O4
  cdxl220010282517572D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.7863    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
  6 16  1  0        0
 10 17  2  0        0
  7 18  2  0        0
M  END
>  <Reference Substance (en)>
Alizarin

>  <Product number>
83274

>  <CAS number>
72-48-0

>  <Molecular formula>
C14H8O4

>  <Molecular weight>
240.22

>  <Synonyms>
1,2-Dihydroxyanthraquinone; 

>  <Class>
Quinones

>  <Occurrence>
Coprosma sp.
Galium sp.
Morinda sp.
Oldenlandia sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83274

>  <SMILES>
OC1=CC=C(C(C(C=CC=C2)=C2C3=O)=O)C3=C1O

$$$$
C47H76O18
  cdxl220010282517572D

 69 76  0  0  1  0  0  0  0  0999 V2000
   -3.2148    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869    2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -3.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -3.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 21 23  1  0        0
 21 24  1  0        0
  9 25  1  1        0
 18 26  1  1        0
  5 27  1  1        0
 10 28  1  6        0
 11 29  1  6        0
  4 30  1  6        0
  3 31  1  1        0
  2 32  1  1        0
  3 33  1  0        0
 33 34  1  0        0
 19 35  1  1        0
 35 36  2  0        0
 35 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 50 55  1  1        0
 52 56  1  1        0
 51 57  1  6        0
 53 58  1  6        0
 58 59  1  0        0
 32 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 63 66  1  1        0
 64 67  1  1        0
 65 68  1  6        0
 60 69  1  6        0
 49 48  1  6        0
M  END
>  <Reference Substance (en)>
Asperosaponin VI

>  <Product number>
83275

>  <CAS number>
39524-08-8

>  <Molecular formula>
C47H76O18

>  <Molecular weight>
929.11

>  <Synonyms>
Akebia saponin D; Leiyemudanoside A; Tauroside St-G0-1

>  <Class>
Isoprenoids

>  <Occurrence>
Akebia sp.
Anemone sp.
Dipsacus sp.
Hedera sp.
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83275

>  <SMILES>
CC1(C)C[C@@H](C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)=O)C4CC[C@@]5(C)[C@]6(C)CC[C@@]7([H])[C@](C)(CO)[C@@H](O[C@]8([H])OC[C@H](O)[C@H](O)[C@H]8O)CC[C@]
7(C)[C@@]6([H])CC=C5[C@]4([H])C1

$$$$
C17H14O7
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.7864    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  1 21  1  0        0
 14 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  1  0        0
  2 16  1  0        0
 10 17  2  0        0
  7 18  2  0        0
 13 19  1  0        0
 12 20  1  0        0
M  END
>  <Reference Substance (en)>
Aurantio-obtusin

>  <Product number>
83276

>  <CAS number>
67979-25-3

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83276

>  <SMILES>
OC1=C2C(C(C(C=C(C)C(O)=C3OC)=C3C2=O)=O)=CC(O)=C1OC

$$$$
C19H20O5
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
    1.4252   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
  9 14  2  0        0
 12 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 21 22  1  0        0
 21 23  2  0        0
 23 24  1  0        0
M  END
>  <Reference Substance (en)>
Columbianadin

>  <Product number>
83278

>  <CAS number>
5058-13-9

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Synonyms>
Columbianedin; Columbianetin angelate; Zosimin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Camptotheca sp.
Cnidium sp.
Heracleum sp.
Oenanthe sp.
Peucedanum sp.
Zosimia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83278

>  <SMILES>
O=C(O1)C=CC2=C1C(C[C@@H](C(C)(OC(/C(C)=C\C)=O)C)O3)=C3C=C2

$$$$
C21H22O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.5007    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  1        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 28  1  6        0
 25 29  1  6        0
 26 30  1  6        0
 24 31  1  1        0
 21 27  1  6        0
 14 32  1  0        0
M  END
>  <Reference Substance (en)>
Engeletin

>  <Product number>
83279

>  <CAS number>
572-31-6

>  <Molecular formula>
C21H22O10

>  <Molecular weight>
434.40

>  <Synonyms>
Dihydrokaempferol 3-rhamnoside; Engelitin

>  <Class>
Flavonoids

>  <Occurrence>
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83279

>  <SMILES>
OC1=CC(O)=C(C([C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C27H30O14
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -3.9292    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    0.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -3.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    3.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  7  8  1  0        0
  5  7  1  6        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 11 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 15 19  1  0        0
 14 20  2  0        0
 10 21  1  0        0
  6 22  1  1        0
  1 23  1  1        0
  3 24  1  1        0
  2 25  1  6        0
 26 19  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 27 32  1  1        0
 28 33  1  1        0
 30 34  1  1        0
 29 35  1  6        0
 18 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 18  1  0        0
 38 41  1  0        0
M  END
>  <Reference Substance (en)>
Kaempferitrin

>  <Product number>
83280

>  <CAS number>
482-38-2

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.53

>  <Synonyms>
Kaempferol 3,7-di-O-alpha-L-rhamnoside; Lespedin; Lespenephryl; 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Asplenium sp.
Astrantia sp.
Eryngium sp.
Lotus sp.
Tagetes sp.
Tilia sp.
Trichosanthes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83280

>  <SMILES>
O=C(C(O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)=C(C2=CC=C(O)C=C2)O3)C(C3=C4)=C(O)C=C4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O

$$$$
C41H64O13
  cdxl220010282517572D

 59 65  0  0  1  0  0  0  0  0999 V2000
   -5.7153   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  2  0        0
 54 56  1  0        0
 57 58  2  0        0
 57 59  1  0        0
 26 54  1  1        0
  4 57  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 20 23  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 28 30  1  1        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
  1 37  1  0        0
  1 38  1  0        0
  5 39  1  6        0
 27 40  1  6        0
 34 41  1  6        0
 31 42  1  6        0
 11 43  1  6        0
 18 44  1  6        0
  9 45  1  1        0
 12 46  1  1        0
 17 47  1  1        0
 29 48  1  6        0
 24 49  1  6        0
 35 50  1  1        0
 36 51  1  6        0
 19 52  1  0        0
 19 53  1  0        0
M  END
>  <Reference Substance (en)>
Momordin Ic

>  <Product number>
83281

>  <CAS number>
96990-18-0

>  <Molecular formula>
C41H64O13

>  <Molecular weight>
764.95

>  <Class>
Isoprenoids

>  <Occurrence>
Kochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83281

>  <SMILES>
CC1(C)CC[C@@]([C@@]2([H])C1)(CC[C@]3(C)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O)[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C5(C)C)C(O)=O

$$$$
C19H21NO2
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 13 20  1  0        0
 14 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
  8 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
  8 18  1  1        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
Nuciferine

>  <Product number>
83282

>  <CAS number>
475-83-2

>  <Molecular formula>
C19H21NO2

>  <Molecular weight>
295.38

>  <Synonyms>
1,2-Dimethoxy 6abeta-aporphine; Sanjoinine E

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nelumbo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83282

>  <SMILES>
[H][C@@]1(N(C)CC2)CC3=CC=CC=C3C4=C1C2=CC(OC)=C4OC

$$$$
C15H10O6
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
  2 20  1  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Scutellarein

>  <Product number>
83283

>  <CAS number>
529-53-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
6-Hydroxyapigenin; 4',5,6,7-Tetrahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Oroxylum sp.
Plantago sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83283

>  <SMILES>
OC(C=C1)=CC=C1C2=CC(C3=C(O)C(O)=C(O)C=C3O2)=O

$$$$
C28H32O15
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -0.4665    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -2.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    2.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    0.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    3.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    2.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -2.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -3.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
  1 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17  2  1  6        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 28 30  1  1        0
 26 31  1  1        0
 31 32  1  0        0
 27 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 19 36  1  6        0
 21 37  1  6        0
 20 38  1  1        0
 18 23  1  1        0
 37 39  1  0        0
  3 40  1  0        0
  7 41  2  0        0
 14 42  1  0        0
 18 17  1  0        0
M  END
>  <Reference Substance (en)>
Spinosin

>  <Product number>
83284

>  <CAS number>
72063-39-9

>  <Molecular formula>
C28H32O15

>  <Molecular weight>
608.55

>  <Synonyms>
Flavoayamenin

>  <Class>
Flavonoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83284

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C(C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C5)=C5OC

$$$$
C27H30O10
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
    0.6938   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -1.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    3.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0        0
 24 36  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  6        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  8  1  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 14 18  1  0        0
 17 19  1  0        0
 13 20  2  0        0
  9 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 18 27  1  0        0
 27 28  2  0        0
 15 29  1  0        0
  1 30  1  1        0
  2 31  1  1        0
  4 32  1  1        0
  3 33  1  6        0
 28 34  1  0        0
 28 35  1  0        0
M  END
>  <Reference Substance (en)>
Icariside II

>  <Product number>
83286

>  <CAS number>
113558-15-9

>  <Molecular formula>
C27H30O10

>  <Molecular weight>
514.53

>  <Synonyms>
Baohuoside I; Icariin II

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83286

>  <SMILES>
OC1=CC(O)=C(CC=C(C)C)C2=C1C(C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(C4=CC=C(C=C4)OC)O2)=O

$$$$
C20H16O4
  cdxl220010282517572D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.2702    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
  7 21  2  0        0
  1 22  1  0        0
 19 23  1  0        0
 19 24  1  0        0
M  END
>  <Reference Substance (en)>
Corylin

>  <Product number>
83287

>  <CAS number>
53947-92-5

>  <Molecular formula>
C20H16O4

>  <Molecular weight>
320.35

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83287

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(C=CC(C)(C)O4)C4=C3

$$$$
C30H46O6
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -2.8577   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 37 38  2  0        0
 37 39  1  0        0
  3 34  1  0        0
 17 37  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 21 23  1  0        0
 21 24  1  0        0
  4 25  1  6        0
 10 26  1  6        0
 11 27  1  6        0
  1 28  1  1        0
  2 29  1  1        0
  3 30  1  1        0
  5 31  1  1        0
  9 32  1  1        0
 18 33  1  1        0
M  END
>  <Reference Substance (en)>
Medicagenic acid

>  <Product number>
83289

>  <CAS number>
599-07-5

>  <Molecular formula>
C30H46O6

>  <Molecular weight>
502.69

>  <Synonyms>
Castanogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Medicago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83289

>  <SMILES>
CC1(C)CC[C@@]2(CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@]([C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1)(C)C(O)=O)C(O)=O

$$$$
C16H20O6
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.7146    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
  3 19  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  2 12  1  0        0
 13 14  1  0        0
 13 15  1  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  0        0
 13 12  1  0        0
M  END
>  <Reference Substance (en)>
Toddalolactone

>  <Product number>
83291

>  <CAS number>
134052-25-8

>  <Molecular formula>
C16H20O6

>  <Molecular weight>
308.33

>  <Class>
Phenylpropanes

>  <Occurrence>
Toddalia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83291

>  <SMILES>
O=C(O1)C=CC(C1=C2)=C(C(CC(O)C(O)(C)C)=C2OC)OC

$$$$
C11H6O4
  cdxl220010282517572D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.2777    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  4 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  5  1  0        0
  8 14  2  0        0
  6 15  1  0        0
M  END
>  <Reference Substance (en)>
Xanthotoxol

>  <Product number>
83292

>  <CAS number>
2009-24-7

>  <Molecular formula>
C11H6O4

>  <Molecular weight>
202.17

>  <Synonyms>
8-Hydroxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Clausena sp.
Cnidium sp.
Notopterygium sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83292

>  <SMILES>
O=C(C=C1)OC2=C1C=C(C=CO3)C3=C2O

$$$$
C16H10N2O2
  cdxl220010282517572D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -3.1108    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  7 10  2  0        0
  8 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  2  0        0
 13 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 14  1  0        0
M  END
>  <Reference Substance (en)>
Indigotin

>  <Product number>
83294

>  <CAS number>
482-89-3

>  <Molecular formula>
C16H10N2O2

>  <Molecular weight>
262.27

>  <Synonyms>
Indigo

>  <Class>
nitrogen-containing Compounds

>  <Occurrence>
Indigofera sp.
Isatis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83294

>  <SMILES>
O=C1C2=CC=CC=C2N/C1=C3C(C(C=CC=C4)=C4N/3)=O

$$$$
C20H18O4
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5005    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
  7 12  2  0        0
  1 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 11  1  0        0
 16 19  1  0        0
 15 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Neobavaisoflavone

>  <Product number>
83295

>  <CAS number>
41060-15-5

>  <Molecular formula>
C20H18O4

>  <Molecular weight>
322.36

>  <Class>
Flavonoids

>  <Occurrence>
Erythrina sp.
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83295

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC(CC=C(C)C)=C(O)C=C3

$$$$
C43H49NO18
  cdxl220010282517572D

 68 73  0  0  1  0  0  0  0  0999 V2000
   -0.6619    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    3.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    4.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    1.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    2.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    0.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    2.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    2.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    0.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    1.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -0.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -3.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 16 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 26 31  1  0        0
 31 32  2  0        0
 31 33  1  0        0
 27 34  1  0        0
 34 35  2  0        0
 34 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 36  1  0        0
 30 42  1  0        0
 42 43  2  0        0
 42 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  2  0        0
 48 49  1  0        0
 49 50  2  0        0
 50 51  1  0        0
 51 52  2  0        0
 52 47  1  0        0
 52 58  1  0        0
 58 59  1  0        0
 58 61  2  0        0
 63 64  1  0        0
 64 65  2  0        0
 64 66  1  0        0
 44 67  1  1        0
  2 30  1  6        0
  2 28  1  1        0
  1 27  1  1        0
  1 29  1  6        0
  6 26  1  1        0
  6 25  1  6        0
  5 11  1  1        0
 10 16  1  1        0
 10 17  1  6        0
  9 21  1  1        0
  9 68  1  6        0
  8 56  1  0        0
 56 57  1  6        0
  4 55  1  6        0
  3 54  1  6        0
  3 53  1  1        0
  7 63  1  6        0
  7 62  1  1        0
 56 55  1  1        0
 59 60  1  0        0
 56 60  1  1        0
M  END
>  <Reference Substance (en)>
Wilforine

>  <Product number>
83298

>  <CAS number>
11088-09-8

>  <Molecular formula>
C43H49NO18

>  <Molecular weight>
867.86

>  <Synonyms>
26-Deoxywilfordine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83298

>  <SMILES>
CC(OC[C@@]12[C@]([C@@]([H])(OC(C)=O)C3[C@@](OC(C)=O)([H])[C@]2([H])OC(C)=O)(O[C@@]34C)[C@](C)(O)[C@]([H])(OC([C@H](C)CCC5=NC=CC=C5C(OC4)=O)=O)[C@](OC(C6=CC=CC=C6)=O)([H])[C@@]1([H])OC(C)=O)=O

$$$$
C23H34O5
  cdxl220010282517572D

 31 32  0  0  1  0  0  0  0  0999 V2000
    0.0152    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    0.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -0.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -2.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    2.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
  6 16  2  0        0
  3 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
  8 20  2  0        0
  7 21  1  0        0
 15 22  1  0        0
 14 23  1  0        0
  7 24  1  1        0
 21 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 26 28  1  0        0
  4 29  1  6        0
  5 30  1  1        0
 21 31  1  0        0
M  END
>  <Reference Substance (en)>
Tussilagone

>  <Product number>
83299

>  <CAS number>
104012-37-5

>  <Molecular formula>
C23H34O5

>  <Molecular weight>
390.52

>  <Class>
Isoprenoids

>  <Occurrence>
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83299

>  <SMILES>
O=C(/C=C(C)/CC)O[C@@H]1CC(C(C)C)[C@@]([C@]([C@@H](C)OC(C)=O)([H])C(C2)=O)([H])[C@]2([H])C1=C

$$$$
C22H33NO4
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -0.8853   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -2.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -1.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    2.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  4 10  1  0        0
 10 11  1  0        0
  5 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 11  1  0        0
 12 15  1  0        0
 15 16  1  0        0
 16  6  1  0        0
  5 17  1  1        0
  4 18  1  1        0
  3 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  7 22  1  1        0
  8 23  2  0        0
 15 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
 26 29  2  0        0
 27 30  1  6        0
 15 31  1  6        0
 24 32  1  1        0
  6 33  1  6        0
 19 34  1  0        0
M  END
>  <Reference Substance (en)>
Tuberostemonine

>  <Product number>
83300

>  <CAS number>
6879-01-2

>  <Molecular formula>
C22H33NO4

>  <Molecular weight>
375.51

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stemona sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83300

>  <SMILES>
[H][C@@]12[C@@]3([H])[C@@H](CC)[C@@]4([H])[C@@]([C@H](C)C(O4)=O)([H])[C@@]1([H])C[C@]([C@@]5([H])OC([C@@H](C)C5)=O)([H])N2CCCC3

$$$$
C27H30O14
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.5488   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -0.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -2.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -2.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    0.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -3.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    3.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    1.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 24 27  1  1        0
 22 28  1  1        0
 25 29  1  6        0
 23 30  1  6        0
 29 31  1  0        0
 28 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 37 38  1  6        0
 34 39  1  6        0
 36 40  1  6        0
 35 41  1  1        0
 32 42  1  6        0
M  END
>  <Reference Substance (en)>
Rhoifolin

>  <Product number>
83302

>  <CAS number>
17306-46-6

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.53

>  <Synonyms>
Apigenin 7-O-beta-D-neohesperidoside; Rhoifoloside; 4',5,7-Trihydroxyflavone 7-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Uraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83302

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C30H40O4
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
 25 34  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  2  0        0
  2 24  1  0        0
 21 25  1  0        0
 25 26  2  0        0
  3 27  1  0        0
 10 28  1  1        0
 11 29  1  1        0
 18 30  1  1        0
 17 31  1  1        0
 12 32  1  6        0
 21 33  1  1        0
M  END
>  <Reference Substance (en)>
Pristimerin

>  <Product number>
83303

>  <CAS number>
1258-84-0

>  <Molecular formula>
C30H40O4

>  <Molecular weight>
464.64

>  <Synonyms>
Celastrol methyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Catha sp.
Celastrus sp.
Hippocratea sp.
Maytenus sp.
Salacia sp.
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83303

>  <SMILES>
O=C1C(O)=C(C)C2=CC=C([C@](CC[C@]3(C)[C@@]4([H])C[C@@](C(OC)=O)(C)CC3)(C)[C@@]4(C)CC5)[C@]5(C)C2=C1

$$$$
C29H36O16
  cdxl220010282517572D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -5.3585    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 12 10  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  1        0
 18 19  1  0        0
 15 20  1  1        0
 14 21  1  6        0
 13 22  1  1        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 20 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 35 37  1  0        0
 34 38  1  0        0
  6 39  1  0        0
  1 40  1  0        0
 27 41  1  6        0
 41 42  1  0        0
 26 43  1  1        0
 25 44  1  6        0
 24 45  1  1        0
 23 46  1  1        0
M  END
>  <Reference Substance (en)>
Plantamajoside

>  <Product number>
83304

>  <CAS number>
104777-68-6

>  <Molecular formula>
C29H36O16

>  <Molecular weight>
640.60

>  <Synonyms>
Plantamoside; Purpureaside A

>  <Class>
Phenylpropanes

>  <Occurrence>
Plantago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83304

>  <SMILES>
O=C(O[C@H]1[C@H](O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]1CO)/C=C/C4=CC=C(O)C(O)=C4

$$$$
C35H46O19
  cdxl220010282517572D

 54 58  0  0  1  0  0  0  0  0999 V2000
   -0.3575    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    3.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  5  8  1  6        0
  4  9  1  1        0
  2 10  1  1        0
  3 11  1  6        0
  7 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
 16 21  1  0        0
 10 22  1  0        0
 23 22  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 11 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
 30 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 36 39  1  0        0
 37 40  1  0        0
 26 41  1  1        0
 42  9  1  1        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 27 48  1  6        0
 28 49  1  6        0
 25 50  1  6        0
 44 51  1  6        0
 46 52  1  6        0
 47 53  1  6        0
 45 54  1  1        0
M  END
>  <Reference Substance (en)>
Poliumoside

>  <Product number>
83305

>  <CAS number>
94079-81-9

>  <Molecular formula>
C35H46O19

>  <Molecular weight>
770.74

>  <Class>
Phenylpropanes

>  <Occurrence>
Buddleja sp.
Callicarpa sp.
Cistanche sp.
Plantago sp.
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83305

>  <SMILES>
O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(/C=C/C3=CC=C(O)C(O)=C3)=O)[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)O[C@H]1OCCC5=CC(O)=C(O)C=C5

$$$$
C22H22O12
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -1.0719    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0        0
  2 33  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
 13 18  1  0        0
  7 19  2  0        0
  3 20  1  0        0
  1 21  1  0        0
 22 21  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 25 30  1  1        0
 23 31  1  1        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Nepetin 7-glucoside

>  <Product number>
83306

>  <CAS number>
569-90-4

>  <Molecular formula>
C22H22O12

>  <Molecular weight>
478.41

>  <Synonyms>
Eupafolin 7-O-beta-glucoside; 6-Methoxyluteolin 7-glucoside; Nepetrin; Nepitrin; 3',4',5,7-Tetrahydroxy 6-methoxyflavone 7-beta-D-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Arnica sp.
Inula sp.
Plantago sp.
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83306

>  <SMILES>
OC(C=C1)=C(O)C=C1C2=CC(C3=C(O)C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3O2)=O

$$$$
C30H48O4
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -2.8538   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -3.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -2.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 17 36  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 18  1  0        0
  2 22  1  1        0
  5 23  1  1        0
  9 24  1  1        0
 12 25  1  1        0
  3 26  1  0        0
  3 27  1  1        0
 26 28  1  0        0
 21 29  1  6        0
 29 30  1  0        0
 29 31  2  0        0
  4 32  1  6        0
 11 33  1  6        0
 10 34  1  6        0
 18 35  1  6        0
M  END
>  <Reference Substance (en)>
Anemosapogenin

>  <Product number>
83307

>  <CAS number>
85999-40-2

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

>  <Synonyms>
23-Hydroxybetulinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Oplopanax sp.
Paeonia sp.
Pulsatilla sp.
Rourea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83307

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]5([C@]4([H])[C@H](C(C)=C)CC5)C(O)=O)([H])[C@]1(C)CO

$$$$
C16H14O5
  cdxl220010282517572D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -1.5702   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  0        0
  2 11  1  0        0
  9 12  1  1        0
  8 13  1  1        0
  8 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17  9  1  0        0
 16 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 17  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
Brazilin

>  <Product number>
83310

>  <CAS number>
474-07-7

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Class>
Flavonoids

>  <Occurrence>
Caesalpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83310

>  <SMILES>
OC1=C(O)C=C(C[C@@](O)(COC2=C3C=CC(O)=C2)[C@]43[H])C4=C1

$$$$
C20H22O6
  cdxl220010282517572D

 29 33  0  0  1  0  0  0  0  0999 V2000
   -1.1333    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  1 15  1  6        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  2  0        0
  3 20  2  0        0
  5 21  1  6        0
  4 22  1  6        0
  9 23  1  1        0
 10 24  1  1        0
 14 25  1  1        0
 11 26  1  1        0
 25 26  2  0        0
 14 27  1  0        0
 12 28  2  0        0
 11 29  1  0        0
M  END
>  <Reference Substance (en)>
Columbin

>  <Product number>
83311

>  <CAS number>
546-97-4

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Isoprenoids

>  <Occurrence>
Jateorhiza sp.
Tinospora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83311

>  <SMILES>
O=C1O[C@H](C2=COC=C2)C[C@]3(C)[C@@]1([H])CC[C@]([C@]4(O)C=C5)(C)[C@@]3([H])[C@]5([H])OC4=O

$$$$
C34H44O19
  cdxl220010282517572D

 54 58  0  0  1  0  0  0  0  0999 V2000
    3.5840   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -0.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -0.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -1.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -2.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -0.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    3.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7272    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    1.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    3.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    3.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    1.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  4  8  1  0        0
  2  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 11  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  1        0
 14 19  1  1        0
 17 20  1  6        0
 15 21  1  6        0
 18 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 22 28  1  6        0
 27 29  1  6        0
 26 30  1  6        0
 24 31  1  6        0
 25 32  1  1        0
 33 34  2  0        0
 33 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 41  1  0        0
 41 42  2  0        0
 42 37  1  0        0
 40 43  1  0        0
 41 44  1  0        0
 19 45  1  0        0
 46 45  1  6        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 46  1  0        0
 48 51  1  0        0
 51 52  1  0        0
 48 53  1  1        0
 47 54  1  1        0
 33 21  1  0        0
M  END
>  <Reference Substance (en)>
Forsythoside B

>  <Product number>
83313

>  <CAS number>
81525-13-5

>  <Molecular formula>
C34H44O19

>  <Molecular weight>
756.71

>  <Class>
Phenylpropanes

>  <Occurrence>
Ballota sp.
Forsythia sp.
Marrubium sp.
Phlomis sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83313

>  <SMILES>
OC1=CC=C(CCO[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](OC(/C=C/C4=CC=C(O)C(O)=C4)=O)[C@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]2O)C=C1O

$$$$
C30H32O9
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -0.0276    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -1.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -3.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -4.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -3.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    3.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    4.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    3.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
 36 37  1  0        0
 38 39  1  0        0
 10 32  1  0        0
 11 34  1  0        0
 12 36  1  0        0
 13 38  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  1  1  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  8  1  0        0
  1 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  2  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
  3 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 23  1  0        0
  4 30  1  6        0
  5 20  1  6        0
  4 31  1  1        0
M  END
>  <Reference Substance (en)>
Gomisin G

>  <Product number>
83314

>  <CAS number>
62956-48-3

>  <Molecular formula>
C30H32O9

>  <Molecular weight>
536.58

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83314

>  <SMILES>
C[C@@H]1[C@@](O)(C)C(OC(C2=CC=CC=C2)=O)C3=C(C(OC)=C(OCO4)C4=C3)C5=C(C=C(C(OC)=C5OC)OC)C1

$$$$
C22H22O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -1.0716    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
  2 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  3 12  1  0        0
  1 13  1  0        0
 14 13  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 18 20  1  6        0
 16 21  1  6        0
 17 22  1  1        0
 15 23  1  1        0
  9 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 27 30  1  0        0
 20 31  1  0        0
M  END
>  <Reference Substance (en)>
Hispidulin 7-glucoside

>  <Product number>
83315

>  <CAS number>
17680-84-1

>  <Molecular formula>
C22H22O11

>  <Molecular weight>
462.41

>  <Synonyms>
Dinatin 7-glucoside; Hispiduloside; Homoplantaginin; 6-Methoxyapigenin 7-glucoside; 6-Methylscutellarein 7-glucoside; Salvitin 7-glucoside; Scutellarein 6-methyl ether 7-glucoside; 4',5,7-Trihydroxy 6
-methoxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Arnica sp.
Centaurea sp.
Cirsium sp.
Gnaphalium sp.
Plantago sp.
Rosmarinus sp.
Salvia sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83315

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=C(O)C=C4)=C1

$$$$
C27H30O11
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -1.0717    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0        0
 17 37  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  3 12  1  0        0
  1 13  1  0        0
  9 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 20 13  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
  6 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
  8 34  1  0        0
 33 35  1  0        0
 33 36  1  0        0
M  END
>  <Reference Substance (en)>
Icariside I

>  <Product number>
83316

>  <CAS number>
56725-99-6

>  <Molecular formula>
C27H30O11

>  <Molecular weight>
530.53

>  <Synonyms>
Icariin I

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83316

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(CC=C(C)C)=C2OC(C4=CC=C(C=C4)OC)=C1O

$$$$
C20H20O4
  cdxl220010282517572D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.8577    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  7 10  2  0        0
  2 11  1  0        0
  3 12  1  0        0
  4 13  1  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
  9 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 21 24  1  0        0
M  END
>  <Reference Substance (en)>
Isobavachalcone

>  <Product number>
83317

>  <CAS number>
20784-50-3

>  <Molecular formula>
C20H20O4

>  <Molecular weight>
324.38

>  <Synonyms>
Corylifolinin; Isobacachalcone

>  <Class>
Flavonoids

>  <Occurrence>
Angelica sp.
Erythrina sp.
Glycyrrhiza sp.
Morus sp.
Piper sp.
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83317

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)C2=CC=C(O)C(CC=C(C)C)=C2O

$$$$
C23H28O7
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.1354    2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    3.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -1.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    3.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    2.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -3.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -3.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 29 30  1  0        0
 31 32  1  0        0
  6 23  1  0        0
  1 25  1  0        0
 19 27  1  0        0
 18 29  1  0        0
 17 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  3  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 11  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 11 21  1  6        0
 10 22  1  6        0
 12 15  1  6        0
M  END
>  <Reference Substance (en)>
Magnolin

>  <Product number>
83319

>  <CAS number>
31008-18-1

>  <Molecular formula>
C23H28O7

>  <Molecular weight>
416.47

>  <Synonyms>
Medioresinol dimethyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83319

>  <SMILES>
[H][C@]12[C@]([C@@H](C3=CC(OC)=C(C(OC)=C3)OC)OC2)([H])CO[C@@H]1C4=CC=C(C(OC)=C4)OC

$$$$
C21H22O5
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -1.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  2  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
  8 26  2  0        0
M  END
>  <Reference Substance (en)>
Notopterol

>  <Product number>
83320

>  <CAS number>
88206-46-6

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Notopterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83320

>  <SMILES>
C/C(CC(C=C(C)C)O)=C\COC1=C2C(OC(C=C2)=O)=CC3=C1C=CO3

$$$$
C26H28O14
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -1.4288   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
  9 13  2  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
  6 21  1  6        0
  2 22  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 22 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 22  1  0        0
 31 35  1  6        0
 32 36  1  6        0
 30 37  1  1        0
 25 38  1  1        0
 23 39  1  1        0
 28 40  1  0        0
M  END
>  <Reference Substance (en)>
Isoschaftoside

>  <Product number>
83324

>  <CAS number>
52012-29-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Apigenin 6-C-alpha-L-arabinoside 8-C-beta-D-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Ceratonia sp.
Glycine sp.
Glycyrrhiza sp.
Crataegus sp.
Ficus sp.
Passiflora sp.
Ruscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83324

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C26H28O14
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -1.4288   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
  9 13  2  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
  2 22  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 27 37  1  6        0
 25 36  1  1        0
 26 38  1  1        0
 21 23  1  0        0
 21  6  1  1        0
 28 35  1  1        0
 30 34  1  1        0
 29 33  1  6        0
 31 39  1  6        0
 39 40  1  0        0
M  END
>  <Reference Substance (en)>
Schaftoside

>  <Product number>
83325

>  <CAS number>
51938-32-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Apigenin 8-C-alpha-L-arabinoside 6-C-beta-D-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Arisaema sp.
Achillea sp.
Cydonia sp.
Glycyrrhiza sp.
Passiflora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83325

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@@H](O)[C@@H](O)CO5

$$$$
C16H12O7
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  3 12  1  0        0
  1 13  1  0        0
  9 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 16 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Nepetin

>  <Product number>
83327

>  <CAS number>
520-11-6

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.27

>  <Synonyms>
Eupafolin; 6-Methoxyluteolin; 3',4',5,7-Tetrahydroxy 6-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Arnica sp.
Artemisia sp.
Baccharis sp.
Centaurea sp.
Cirsium sp.
Eupatorium sp.
Inula sp.
Lippia sp.
Salvia sp.
Scutellaria sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83327

>  <SMILES>
O=C1C2=C(O)C(OC)=C(O)C=C2OC(C3=CC(O)=C(O)C=C3)=C1

$$$$
C35H56O9
  cdxl220010282517572D

 49 56  0  0  1  0  0  0  0  0999 V2000
   -1.4589   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -2.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -1.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    1.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    2.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853   -0.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  7 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  8  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  2  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 19 23  1  1        0
 23 24  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 20 27  1  0        0
 20 28  1  1        0
 28 16  1  0        0
 22 29  1  6        0
 17 30  1  6        0
  2 31  1  1        0
 15 32  1  6        0
  1 33  1  6        0
  8 34  1  6        0
  6 35  1  1        0
  5 36  1  1        0
  7 36  1  1        0
 13 37  1  1        0
 14 38  1  0        0
 14 39  1  0        0
 37 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 40  1  0        0
 40 46  1  6        0
 45 47  1  6        0
 44 49  1  1        0
 43 48  1  1        0
M  END
>  <Reference Substance (en)>
Cimigenol 3-alpha-L-arabinoside

>  <Product number>
83329

>  <CAS number>
256925-92-5

>  <Molecular formula>
C35H56O9

>  <Molecular weight>
620.83

>  <Synonyms>
Cimicifugoside M; Cimiracemoside C

>  <Class>
Isoprenoids

>  <Occurrence>
Actaea sp.
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83329

>  <SMILES>
OC(C)(C)[C@H]1OC2([C@]3([H])[C@H](C)C[C@]1(O2)[H])[C@H](O)[C@]4(C)[C@]3(C)CC[C@]5(C6)[C@@]4([H])CC[C@]7([H])[C@]56CC[C@H](O[C@]8([H])OC[C@H](O)[C@H](O)[C@H]8O)C7(C)C

$$$$
C35H56O9
  cdxl220010282517572D

 49 56  0  0  1  0  0  0  0  0999 V2000
   -1.4589   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -0.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481   -1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778   -1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853   -0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -2.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -1.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    1.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    2.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    2.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    2.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853   -0.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  7 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  8  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  2  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 19 23  1  1        0
 23 24  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 20 27  1  0        0
 20 28  1  1        0
 28 16  1  0        0
 22 29  1  6        0
 17 30  1  6        0
  2 31  1  1        0
 15 32  1  6        0
  1 33  1  6        0
  8 34  1  6        0
  6 35  1  1        0
  5 36  1  1        0
  7 36  1  1        0
 13 37  1  1        0
 14 38  1  0        0
 14 39  1  0        0
 37 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 40  1  0        0
 40 46  1  6        0
 45 47  1  6        0
 43 48  1  6        0
 44 49  1  1        0
M  END
>  <Reference Substance (en)>
Cimigenol 3-beta-D-xyloside

>  <Product number>
83330

>  <CAS number>
27994-11-2

>  <Molecular formula>
C35H56O9

>  <Molecular weight>
620.83

>  <Synonyms>
Cimicifugol xyloside; Cimigenoside; Cimigoside

>  <Class>
Isoprenoids

>  <Occurrence>
Actaea sp.
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83330

>  <SMILES>
OC(C)(C)[C@H]1OC2([C@]3([H])[C@H](C)C[C@]1(O2)[H])[C@H](O)[C@]4(C)[C@]3(C)CC[C@]5(C6)[C@@]4([H])CC[C@]7([H])[C@]56CC[C@H](O[C@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)C7(C)C

$$$$
C24H30O14
  cdxl220010282517572D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -2.5007    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -4.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    4.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0        0
 18 37  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 11  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 13 20  1  1        0
 20 21  2  0        0
 14 22  1  6        0
 23 22  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 25 29  1  1        0
 27 30  1  1        0
 26 31  1  6        0
 28 32  1  6        0
 29 33  1  0        0
  6 34  1  0        0
  1 35  1  0        0
  2 36  1  0        0
M  END
>  <Reference Substance (en)>
Cornuside

>  <Product number>
83331

>  <CAS number>
131189-57-6

>  <Molecular formula>
C24H30O14

>  <Molecular weight>
542.49

>  <Class>
Tannins

>  <Occurrence>
Cornus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83331

>  <SMILES>
O=C(OCC[C@@H]1[C@H](C=C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(OC)=O)C3=CC(O)=C(O)C(O)=C3

$$$$
C19H20O5
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.5679    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  1  0        0
 13 16  1  0        0
 12 17  1  1        0
  1 18  2  0        0
 17 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Decursin

>  <Product number>
83333

>  <CAS number>
5928-25-6

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/daigremontianin-86963

>  <SMILES>
CC(O1)(C)[C@@H](OC(C=C(C)C)=O)CC(C1=C2)=CC3=C2OC(C=C3)=O

$$$$
C11H10O5
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.0719    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
 15 16  1  0        0
  1 13  1  0        0
  3 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  2 11  1  0        0
  9 12  2  0        0
M  END
>  <Reference Substance (en)>
Fraxinol

>  <Product number>
83334

>  <CAS number>
486-28-2

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.20

>  <Synonyms>
6-Hydroxy 5,7-dimethoxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Fraxinus sp.
Lobelia sp.
Pelargonium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83334

>  <SMILES>
OC(C(OC)=C(C=CC(O1)=O)C1=C2)=C2OC

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  2 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
  9 13  2  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Hispidulin

>  <Product number>
83335

>  <CAS number>
1447-88-7

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.27

>  <Synonyms>
Dinatin; 6-Methoxyapigenin; 6-Methylscutellarein; Salvitin; Scutellarein 6-methyl ether; 4',5,7-Trihydroxy 6-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Arnica sp.
Baccharis sp.
Centaurea sp.
Cirsium sp.
Gnaphalium sp.
Helenium sp.
Inula sp.
Plantago sp.
Rosmarinus sp.
Salvia sp.
Saussurea sp.
Scutellaria sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83335

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1)OC

$$$$
C28H32O16
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -3.9292    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    2.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    2.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    3.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    3.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -3.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -2.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -3.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -4.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -3.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -2.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -4.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -4.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    4.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 19 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  7 13  2  0        0
  8 14  1  0        0
  9 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 14 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 23 28  1  1        0
 25 29  1  1        0
 24 30  1  6        0
 26 31  1  6        0
 31 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  1        0
 37 41  1  1        0
 36 42  1  6        0
M  END
>  <Reference Substance (en)>
Isorhamnetin 3-rutinoside

>  <Product number>
83337

>  <CAS number>
604-80-8

>  <Molecular formula>
C28H32O16

>  <Molecular weight>
624.55

>  <Synonyms>
Isorhamnetol 3-rutinoside; 3'-Methylquercetin 3-rutinoside; Narcissin; Narcissoside; Quercetin 3'-methyl ether 3-rutinoside; 3-Rutinosylisorhamnetin; 3,4',5,7-Tetrahydroxy 3'-methoxyflavone 3-rutinosi
de

>  <Class>
Flavonoids

>  <Occurrence>
Aethusa sp.
Calendula sp.
Castanea sp.
Crinum sp.
Cucurbita sp.
Herniaria sp.
Hippeastrum sp.
Leucojum sp.
Lilium sp.
Lycoris sp.
Mercurialis sp.
Narcissus sp.
Potentilla sp.
Ruscus sp.
Solidago sp.
S
elenicereus sp.
Simmondsia sp.
Sternbergia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83337

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=C(C4=CC=C(O)C(OC)=C4)O5)=O)C5=C1

$$$$
C27H34O14
  cdxl220010282517572D

 42 45  0  0  1  0  0  0  0  0999 V2000
   -0.7143    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -1.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -2.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    3.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
  2 20  1  0        0
 21 20  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 26 27  1  6        0
 24 28  1  6        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 30 35  1  1        0
 31 36  1  1        0
 33 37  1  1        0
 29 38  1  1        0
 32 39  1  6        0
 25 40  1  1        0
 23 41  1  1        0
 41 42  1  0        0
M  END
>  <Reference Substance (en)>
Naringin dihydrochalcone

>  <Product number>
83338

>  <CAS number>
18916-17-1

>  <Molecular formula>
C27H34O14

>  <Molecular weight>
582.56

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83338

>  <SMILES>
OC1=C(C(CCC2=CC=C(O)C=C2)=O)C(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=C1

$$$$
C27H32O14
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    3.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -3.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
 11 12  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  6        0
 18 19  1  0        0
 19 20  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 22 27  1  1        0
 24 28  1  1        0
 15 29  1  1        0
 13 30  1  1        0
  9 31  1  6        0
  3 32  1  0        0
  7 33  2  0        0
 31 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 31  1  0        0
 36 39  1  0        0
 23 40  1  6        0
 14 41  1  6        0
M  END
>  <Reference Substance (en)>
Narirutin

>  <Product number>
83339

>  <CAS number>
14259-46-2

>  <Molecular formula>
C27H32O14

>  <Molecular weight>
580.54

>  <Synonyms>
Isonaringin; Naringenin 7-rutinoside; 4',5,7-Trihydroxyflavanone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Monarda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83339

>  <SMILES>
O[C@H]([C@H](O)[C@@H](O)[C@H](C)O1)[C@@H]1OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC3=CC(O)=C(C(C[C@@H](C4=CC=C(O)C=C4)O5)=O)C5=C3

$$$$
C17H24O12
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -0.4839    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    2.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    2.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    2.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    0.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -3.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -3.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  5  1  0        0
 12 13  1  6        0
  9 14  1  0        0
 11 15  1  6        0
 10 15  1  6        0
 10 16  1  0        0
  3 17  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 19 24  1  1        0
 18 25  1  1        0
 21 26  1  1        0
 20 27  1  6        0
 22 28  1  6        0
 28 29  1  0        0
  4 30  1  6        0
  5 31  1  6        0
M  END
>  <Reference Substance (en)>
Sesamoside

>  <Product number>
83340

>  <CAS number>
117479-87-5

>  <Molecular formula>
C17H24O12

>  <Molecular weight>
420.37

>  <Class>
Isoprenoids

>  <Occurrence>
Lamiophlomis sp.
Phlomis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83340

>  <SMILES>
O=C(OC)C1=CO[C@@H](O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@]3([H])[C@]1(O)[C@H](O)[C@H]4[C@]3(C)O4

$$$$
C29H24O12
  cdxl220010282517572D

 41 46  0  0  1  0  0  0  0  0999 V2000
   -4.1931    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -2.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501   -0.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  1        0
  8 12  1  1        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
  6 23  1  0        0
  2 24  1  0        0
 14 25  1  0        0
 15 26  1  0        0
 18 27  2  0        0
 19 28  1  0        0
 29 21  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 31 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 32  1  0        0
 34 39  1  6        0
 38 40  1  0        0
 36 41  1  0        0
M  END
>  <Reference Substance (en)>
Theaflavin

>  <Product number>
83341

>  <CAS number>
4670-05-7

>  <Molecular formula>
C29H24O12

>  <Molecular weight>
564.50

>  <Synonyms>
Theaflavin 1

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83341

>  <SMILES>
O[C@H]1[C@@H](C2=CC(O)=C(O)C3=C2C=C([C@H]4OC(C=C(O)C=C5O)=C5C[C@H]4O)C=C(O)C3=O)OC6=CC(O)=CC(O)=C6C1

$$$$
C36H28O16
  cdxl220010282517572D

 52 58  0  0  1  0  0  0  0  0999 V2000
   -4.1991    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    3.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    3.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    4.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    3.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -2.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -3.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -4.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   -0.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -1.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 12 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 13  1  0        0
 21 22  2  0        0
 20 23  1  0        0
 24 18  1  1        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 24  1  0        0
 27 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 28  1  0        0
 25 34  1  1        0
 34 35  1  0        0
 35 36  2  0        0
 35 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 41  1  0        0
 41 42  2  0        0
 42 37  1  0        0
 41 43  1  0        0
 40 44  1  0        0
 39 45  1  0        0
 32 46  1  0        0
 30 47  1  0        0
  8 48  1  6        0
  1 49  1  0        0
  3 50  1  0        0
 15 51  1  0        0
 14 52  1  0        0
M  END
>  <Reference Substance (en)>
Theaflavin 3-gallate

>  <Product number>
83342

>  <CAS number>
30462-34-1

>  <Molecular formula>
C36H28O16

>  <Molecular weight>
716.61

>  <Synonyms>
Theaflavin 2; Theaflavin 2A; Theaflavin monogallate A

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83342

>  <SMILES>
O=C1C(O)=CC([C@@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC(C(O)=CC(O)=C4)=C4O2)=CC(C1=C(O)C(O)=C5)=C5[C@@H]6[C@H](O)CC7=C(O)C=C(O)C=C7O6

$$$$
C36H28O16
  cdxl220010282517572D

 52 58  0  0  1  0  0  0  0  0999 V2000
   -4.6402    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    2.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    3.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -0.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -3.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726   -3.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -2.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543   -0.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  1        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 18 20  1  0        0
 17 21  1  0        0
 16 22  1  0        0
  2 23  1  0        0
  6 24  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 25  1  0        0
 29 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 31 36  2  0        0
 32 37  1  0        0
 28 38  1  0        0
 27 39  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 45  1  0        0
 45 40  1  0        0
 43 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 44  1  0        0
 49 50  1  0        0
 47 51  1  0        0
 40 52  1  6        0
 41 34  1  6        0
 25  8  1  1        0
M  END
>  <Reference Substance (en)>
Theaflavin 3'-gallate

>  <Product number>
83343

>  <CAS number>
28543-07-9

>  <Molecular formula>
C36H28O16

>  <Molecular weight>
716.61

>  <Synonyms>
Theaflavin 2B; Theaflavin monogallate B

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83343

>  <SMILES>
O=C(C1=CC(O)=C(O)C(O)=C1)O[C@H]2[C@H](C3=CC(O)=C(O)C4=C3C=C([C@@H]5[C@H](O)CC6=C(C=C(O)C=C6O)O5)C=C(O)C4=O)OC7=CC(O)=CC(O)=C7C2

$$$$
C43H32O20
  cdxl220010282517572D

 63 70  0  0  1  0  0  0  0  0999 V2000
   -5.6417    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    5.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    4.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    2.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    3.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    3.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    3.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -2.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -3.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -4.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -5.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -2.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  1  8  1  0        0
  2  9  1  0        0
  4 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 13 12  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 22 23  1  0        0
 20 24  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 25  1  0        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 29  1  0        0
 26 36  1  0        0
 27 37  1  0        0
 31 38  2  0        0
 32 39  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 45  1  0        0
 45 40  1  0        0
 43 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 44  1  0        0
 41 50  1  1        0
 50 51  1  0        0
 51 52  1  0        0
 51 53  2  0        0
 52 54  2  0        0
 54 55  1  0        0
 55 56  2  0        0
 56 57  1  0        0
 57 58  2  0        0
 58 52  1  0        0
 55 59  1  0        0
 56 60  1  0        0
 57 61  1  0        0
 48 62  1  0        0
 46 63  1  0        0
 14 30  1  6        0
 40 34  1  1        0
M  END
>  <Reference Substance (en)>
Theaflavin 3,3'-digallate

>  <Product number>
83344

>  <CAS number>
30462-35-2

>  <Molecular formula>
C43H32O20

>  <Molecular weight>
868.72

>  <Synonyms>
Theaflavin 3

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83344

>  <SMILES>
OC1=CC(C(O[C@H]2[C@@H](C3=C4C(C(C(O)=CC([C@@H]5[C@H](OC(C6=CC(O)=C(O)C(O)=C6)=O)CC(C(O)=CC(O)=C7)=C7O5)=C4)=O)=C(O)C(O)=C3)OC(C=C(O)C=C8O)=C8C2)=O)=CC(O)=C1O

$$$$
C15H24
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.5987    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  5  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  2  0        0
 10 12  1  0        0
 10 13  1  0        0
  5 14  1  0        0
  1 15  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Humulene

>  <Product number>
83351

>  <CAS number>
6753-98-6

>  <Molecular formula>
C15H24

>  <Molecular weight>
204.36

>  <Synonyms>
alpha-Caryophyllene

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Angelica sp.
Dictamnus sp.
Juniperus sp.
Nepeta sp.
Orthosiphon sp.
Salvia sp.
Syzygium sp.
Teucrium sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83351

>  <SMILES>
CC1(C)C/C=C(C)\CC/C=C(C)\C/C=C/1

$$$$
C11H16O
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0716    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  6 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  8 10  1  0        0
M  END
>  <Reference Substance (en)>
Carvacrol methyl ether

>  <Product number>
83363

>  <CAS number>
6379-73-3

>  <Molecular formula>
C11H16O

>  <Molecular weight>
164.25

>  <Synonyms>
5-Isopropyl 2-methylanisole; 2-Methoxy p-cymol; Methylcarvacrol

>  <Class>
Isoprenoids

>  <Occurrence>
Origanum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83363

>  <SMILES>
CC1=CC=C(C(C)C)C=C1OC

$$$$
C18H16O7
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 14 20  1  0        0
  2 22  1  0        0
  6 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Nevadensin

>  <Product number>
83365

>  <CAS number>
10176-66-6

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
5,7-Dihydroxy 4',6,8-trimethoxyflavone; Pedunculin

>  <Class>
Flavonoids

>  <Occurrence>
Gardenia sp.
Helianthus sp.
Limnophila sp.
Lysionotus sp.
Mentha sp.
Ocimum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83365

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1OC)OC

$$$$
C60H50O24
  cdxl220010282517572D

 84 95  0  0  1  0  0  0  0  0999 V2000
   -4.9907    4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    4.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    6.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    6.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    6.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    4.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    6.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049    3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    2.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -0.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -3.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -3.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -3.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -6.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -6.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -6.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    3.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 10  1  0        0
 17 13  1  1        0
 16 18  1  0        0
 14 19  1  0        0
  2 21  1  0        0
  3 22  1  0        0
 17 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 17  1  0        0
 26 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 27  1  0        0
 23 32  1  6        0
 24 33  1  6        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 36 39  1  0        0
 37 40  1  0        0
 41 28  1  1        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  2  0        0
 46 41  1  0        0
 45 47  1  0        0
 47 48  2  0        0
 48 49  1  0        0
 49 50  2  0        0
 50 46  1  0        0
 42 51  1  6        0
 43 52  1  6        0
 52 53  2  0        0
 53 54  1  0        0
 54 55  2  0        0
 55 56  1  0        0
 56 57  2  0        0
 57 52  1  0        0
 55 58  1  0        0
 56 59  1  0        0
 60 47  1  6        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 61 66  2  0        0
 66 67  1  0        0
 67 68  2  0        0
 68 69  1  0        0
 69 62  2  0        0
 66 70  1  0        0
 68 71  1  0        0
 65 72  1  1        0
 64 73  1  1        0
 73 74  2  0        0
 74 75  1  0        0
 75 76  2  0        0
 76 77  1  0        0
 77 78  2  0        0
 78 73  1  0        0
 76 79  1  0        0
 75 80  1  0        0
 31 81  1  0        0
 29 82  1  0        0
 50 83  1  0        0
 48 84  1  0        0
 12 20  1  6        0
  7  5  1  6        0
M  END
>  <Reference Substance (en)>
Cinnamtannin A2

>  <Product number>
83372

>  <CAS number>
86631-38-1

>  <Molecular formula>
C60H50O24

>  <Molecular weight>
1155.04

>  <Synonyms>
Cinnamtannin I; Epicatechin tetramer

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Cola sp.
Crataegus sp.
Glycine sp.
Malus sp.
Prunus sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83372

>  <SMILES>
OC1=CC(O)=C([C@@H]2[C@@H](O)[C@@H](C3=CC=C(O)C(O)=C3)OC4=C2C(O)=CC(O)=C4[C@@H]5[C@@H](O)[C@@H](C6=CC=C(O)C(O)=C6)OC7=C5C(O)=CC(O)=C7[C@H]8C9=C(O)C=C(O)C=C9O[C@H](C%10=CC(O)=C(O)C=C%10)[C@@H]8O)C%11=C1
C[C@@H](O)[C@@H](C%12=CC=C(O)C(O)=C%12)O%11

$$$$
C27H26O18
  cdxl220010282517572D

 46 50  0  0  1  0  0  0  0  0999 V2000
   -0.3163   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989    0.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -2.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -0.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    1.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    2.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    3.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -3.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  2  0        0
 41 43  1  0        0
 44 45  2  0        0
 44 46  1  0        0
 32 41  1  1        0
 26 44  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  4  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
 15 21  1  0        0
 22 19  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 25 28  1  1        0
 23 29  1  1        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 35 36  1  6        0
 30 37  1  6        0
 33 38  1  6        0
 34 39  1  1        0
 24 40  1  6        0
M  END
>  <Reference Substance (en)>
Luteolin 7-diglucuronide

>  <Product number>
83412

>  <CAS number>
96400-45-2

>  <Molecular formula>
C27H26O18

>  <Molecular weight>
638.49

>  <Synonyms>
3',4',5,7-Tetrahydroxyflavone 7-diglucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Medicago sp.
Origanum sp.
Perilla sp.
Scutellaria sp.
Secale sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83412

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C5=CC=C(O)C(O)=C5)=C1

$$$$
C5H9NO2
  cdxl220010282517572D

  8  8  0  0  1  0  0  0  0  0999 V2000
   -1.2649   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0        0
  6  8  1  0        0
  4  6  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
M  END
>  <Reference Substance (en)>
L-Proline

>  <Product number>
83414

>  <CAS number>
147-85-3

>  <Molecular formula>
C5H9NO2

>  <Molecular weight>
115.13

>  <Synonyms>
(S)-2-Carboxypyrrolidine; (S)-2-Pyrrolidinecarboxylic acid

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83414

>  <SMILES>
O=C([C@@H]1CCCN1)O

$$$$
C4H9NO2
  cdxl220010282517572D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.4292   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0        0
  5  7  1  0        0
  4  5  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
M  END
>  <Reference Substance (en)>
gamma-Aminobutyric acid

>  <Product number>
83415

>  <CAS number>
56-12-2

>  <Molecular formula>
C4H9NO2

>  <Molecular weight>
103.12

>  <Synonyms>
4-Aminobutanoic acid; 4-Aminobutyric acid; 3-Carboxypropylamine; GABA

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83415

>  <SMILES>
NCCCC(O)=O

$$$$
C21H30O4
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 13 22  1  0        0
  5 24  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
 14 15  1  0        0
 12 16  1  0        0
 16 17  1  0        0
 16 18  1  0        0
  4 19  1  6        0
  3 20  1  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
12-O-Methylcarnosic acid

>  <Product number>
83416

>  <CAS number>
62201-71-2

>  <Molecular formula>
C21H30O4

>  <Molecular weight>
346.47

>  <Synonyms>
Carnosic acid 12-methyl ether; 12-Methoxycarnosic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83416

>  <SMILES>
OC(C1=C(C=C2C(C)C)CC[C@@]3([H])C(C)(C)CCC[C@@]31C(O)=O)=C2OC

$$$$
C15H22O
  cdxl220010282517572D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.0899    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11  2  1  0        0
  4 12  1  0        0
  4 13  1  0        0
  1 14  1  0        0
 11 15  2  0        0
 10 16  1  0        0
M  END
>  <Reference Substance (en)>
Zerumbone

>  <Product number>
83418

>  <CAS number>
471-05-6

>  <Molecular formula>
C15H22O

>  <Molecular weight>
218.34

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83418

>  <SMILES>
CC(C/C=C(C)\CC/C=C1/C)(C)/C=C/C1=O

$$$$
C10H6O5
  cdxl220010282517572D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.4486   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  2  2  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  2 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  1  1  0        0
  3 14  1  0        0
  9 15  2  0        0
M  END
>  <Reference Substance (en)>
Artemicapin C

>  <Product number>
83419

>  <CAS number>
334007-19-1

>  <Molecular formula>
C10H6O5

>  <Molecular weight>
206.15

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83419

>  <SMILES>
OC1=C2C(OCO2)=C3C(C=CC(O3)=O)=C1

$$$$
C18H23NO6
  cdxl220010282517572D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -1.0717    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    2.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  3  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
  9 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 11  2  0        0
 10 16  1  0        0
 13 16  1  0        0
 16 14  1  0        0
  2 17  2  0        0
  7 18  2  0        0
  4 19  1  0        0
 19 20  1  0        0
  8 21  1  0        0
  4 22  1  6        0
  8 22  1  1        0
  1 23  2  0        0
 23 24  1  0        0
  9 25  1  6        0
 10 26  1  6        0
  1 27  1  0        0
 27  4  1  0        0
M  END
>  <Reference Substance (en)>
Erucifoline

>  <Product number>
83432

>  <CAS number>
40158-95-0

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Synonyms>
Alkaloid S-C; Erucifoline A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83432

>  <SMILES>
O=C(O[C@@]1([H])[C@@]2([H])C(COC([C@@]3(C)[C@]4(O3)CO)=O)=CCN2CC1)/C(C4)=C\C

$$$$
C18H23NO7
  cdxl220010282517572D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -1.0717    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.9932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    2.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8182    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  3  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
  9 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 11  2  0        0
 10 16  1  0        0
 13 16  1  0        0
 16 14  1  0        0
  2 17  2  0        0
  7 18  2  0        0
  4 19  1  0        0
 19 20  1  0        0
  8 21  1  0        0
  4 22  1  6        0
  8 22  1  1        0
  1 23  2  0        0
 23 24  1  0        0
  9 25  1  6        0
 10 26  1  6        0
  1 27  1  0        0
 27  4  1  0        0
 16 28  1  0        0
M  CHG  2  16   1  28  -1
M  END
>  <Reference Substance (en)>
Erucifoline N-oxide

>  <Product number>
83433

>  <CAS number>
123864-94-8

>  <Molecular formula>
C18H23NO7

>  <Molecular weight>
365.38

>  <Synonyms>
Erucifoline A N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83433

>  <SMILES>
O=C(O[C@@]1([H])[C@@]2([H])C(COC([C@@]3(C)[C@]4(O3)CO)=O)=CC[N+]2([O-])CC1)/C(C4)=C\C

$$$$
C18H25NO6
  cdxl220010282517572D

 27 30  0  0  1  0  0  0  0  0999 V2000
   -1.9879    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  6  1  0        0
  8  1  1  6        0
  2 13  1  6        0
  3 14  1  6        0
  3 15  1  1        0
  7 16  2  0        0
 10 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 11  1  0        0
 12 20  1  0        0
 20 21  1  0        0
 21 19  1  0        0
 12 22  1  1        0
 11 23  1  1        0
  8 24  1  0        0
 24 25  1  0        0
 25  8  1  0        0
 24 26  1  1        0
  4 27  2  0        0
  8  7  1  1        0
M  END
>  <Reference Substance (en)>
Jacobine

>  <Product number>
83434

>  <CAS number>
6870-67-3

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crassocephalum sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83434

>  <SMILES>
C[C@@H]([C@](O)(C)C(OCC1=CCN2[C@@]1([H])[C@](CC2)([H])OC3=O)=O)C[C@@]43[C@H](C)O4

$$$$
C18H25NO7
  cdxl220010282517572D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -2.1151    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.3652    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0036    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    0.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.7314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  6  7  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  6  1  0        0
  8  1  1  6        0
  2 13  1  6        0
  3 14  1  6        0
  3 15  1  1        0
  7 16  2  0        0
 10 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 11  1  0        0
 12 20  1  0        0
 20 21  1  0        0
 21 19  1  0        0
 12 22  1  1        0
 11 23  1  1        0
  8 24  1  0        0
 24 25  1  0        0
 25  8  1  0        0
 24 26  1  1        0
  4 27  2  0        0
  8  7  1  1        0
 19 28  1  0        0
M  CHG  2  19   1  28  -1
M  END
>  <Reference Substance (en)>
Jacobine N-oxide

>  <Product number>
83435

>  <CAS number>
38710-25-7

>  <Molecular formula>
C18H25NO7

>  <Molecular weight>
367.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crassocephalum sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83435

>  <SMILES>
C[C@@H]([C@](O)(C)C(OCC1=CC[N+]2([O-])[C@@]1([H])[C@](CC2)([H])OC3=O)=O)C[C@@]43[C@H](C)O4

$$$$
C18H25NO5
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.8730    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    0.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 13 23  2  0        0
 12 24  2  0        0
  6 16  1  0        0
 14 25  1  6        0
 15 26  1  1        0
M  END
>  <Reference Substance (en)>
Senecivernine

>  <Product number>
83436

>  <CAS number>
72755-25-0

>  <Molecular formula>
C18H25NO5

>  <Molecular weight>
335.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83436

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(C([C@H](C)[C@@H](C)[C@](O)(C)C2=O)=C)=O)[H]

$$$$
C18H25NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5891    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.1078    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    1.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    0.1098    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0985   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 13 23  2  0        0
 12 24  2  0        0
  6 16  1  0        0
  2 25  1  0        0
 14 26  1  6        0
 15 27  1  1        0
M  CHG  2   2   1  25  -1
M  END
>  <Reference Substance (en)>
Senecivernine N-oxide

>  <Product number>
83437

>  <CAS number>
101687-28-9

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83437

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(C([C@H](C)[C@@H](C)[C@](O)(C)C2=O)=C)=O)[H]

$$$$
C18H27NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.8891   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    0.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -1.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  4  1  0        0
  5 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 11 15  2  0        0
 11 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 20  1  1        0
 17 21  1  6        0
 18 22  1  6        0
 18 23  1  1        0
 19 24  1  0        0
 19 25  1  0        0
 16 19  1  6        0
  5  9  1  6        0
  4 26  1  6        0
 12 27  1  0        0
 27  8  1  0        0
M  END
>  <Reference Substance (en)>
Trichodesmine

>  <Product number>
83438

>  <CAS number>
548-90-3

>  <Molecular formula>
C18H27NO6

>  <Molecular weight>
353.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83438

>  <SMILES>
[H][C@]1(OC([C@H](C(C)C)[C@](O)(C)[C@]2(O)C)=O)[C@]3([H])N(CC=C3COC2=O)CC1

$$$$
C15H25NO6
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.1649    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7226    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.3878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  6        0
 16 22  1  0        0
 17 20  1  0        0
 17 21  1  0        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Intermedine N-oxide

>  <Product number>
83446

>  <CAS number>
95462-14-9

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Lithospermum sp.
Symphythum sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83446

>  <SMILES>
[H][C@@]12[C@H](O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C15H25NO6
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -3.0932   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.5660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1732    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    1.1791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3990   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    0.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  0        0
  6 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 18 19  1  0        0
 18 20  1  1        0
  2 21  1  6        0
  3 22  1  1        0
 14 23  1  1        0
M  CHG  2   4   1   9  -1
M  END
>  <Reference Substance (en)>
Lycopsamine N-oxide

>  <Product number>
83447

>  <CAS number>
95462-15-0

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ageratum sp.
Amsinckia sp.
Anchusa sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Heliotropium sp.
Messerschmidia sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83447

>  <SMILES>
[O-][N+]12[C@@](C(COC([C@]([C@H](C)O)(O)C(C)C)=O)=CC2)([H])[C@H](O)CC1

$$$$
C15H8N2O2
  cdxl220010282517572D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -2.6417    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 13  9  1  0        0
 13 12  1  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 13 18  2  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Tryptanthrine

>  <Product number>
83458

>  <CAS number>
13220-57-0

>  <Molecular formula>
C15H8N2O2

>  <Molecular weight>
248.24

>  <Synonyms>
Couroupitine A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Isatis sp.
Polygonum sp.
Wrightia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83458

>  <SMILES>
O=C1C2=NC3=CC=CC=C3C(N2C4=C1C=CC=C4)=O

$$$$
C18H19NO3
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.8505   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -0.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -1.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    1.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 19 21  1  0        0
  1  6  1  0        0
  2  1  2  0        0
  3  2  1  0        0
  4  3  2  0        0
  5  4  1  0        0
  6  5  2  0        0
  7  6  1  0        0
  8  7  2  0        0
 10  8  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  1  0        0
 14 12  1  0        0
 14 13  1  0        0
 16 14  1  0        0
 15 20  1  0        0
 16 15  2  0        0
 17 16  1  0        0
 18 17  2  0        0
 19 18  1  0        0
 20 19  2  0        0
M  END
>  <Reference Substance (en)>
Aegeline

>  <Product number>
83467

>  <CAS number>
456-12-2

>  <Molecular formula>
C18H19NO3

>  <Molecular weight>
297.35

>  <Synonyms>
Egeline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aegle sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83467

>  <SMILES>
O=C(NCC(C(C=C1)=CC=C1OC)O)/C=C/C2=CC=CC=C2

$$$$
C21H18O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0716    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0        0
 30 32  1  0        0
 25 30  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
 14 21  1  0        0
 20 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 20  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
M  END
>  <Reference Substance (en)>
Apigenin 7-glucuronide

>  <Product number>
83471

>  <CAS number>
29741-09-1

>  <Molecular formula>
C21H18O11

>  <Molecular weight>
446.37

>  <Synonyms>
Scutellarin A; 4',5,7-Trihydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Cannabis sp.
Chrysanthemum sp.
Clerodendrum sp.
Dendranthema sp.
Leucanthemum sp.
Mentha sp.
Nepeta sp.
Origanum sp.
Scutellaria sp.
Tanacetum sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83471

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=C(O)C=C4)=C1

$$$$
C31H38O16
  cdxl220010282517572D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -4.9900    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    3.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    0.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -3.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -1.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  1  8  1  0        0
  4  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 14 13  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 15 20  1  1        0
 17 21  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 27 30  1  0        0
 19 31  1  1        0
 28 32  1  0        0
 16 33  1  6        0
 33 34  1  0        0
 34 35  2  0        0
 34 36  1  0        0
 31 37  1  0        0
 20 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 40 44  1  6        0
 42 45  1  6        0
 43 46  1  6        0
 38 47  1  6        0
 41 48  1  1        0
M  END
>  <Reference Substance (en)>
2'-Acetylacteoside

>  <Product number>
83476

>  <CAS number>
94492-24-7

>  <Molecular formula>
C31H38O16

>  <Molecular weight>
666.63

>  <Synonyms>
2'-Acetylverbascoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Callicarpa sp.
Cistanche sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83476

>  <SMILES>
OC1=CC(/C=C/C(O[C@H]2[C@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(C)=O)[C@H](OCCC4=CC=C(O)C(O)=C4)O[C@@H]2CO)=O)=CC=C1O

$$$$
C15H20O8
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
    0.3572    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  3 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  2 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 15 17  1  1        0
 13 18  1  1        0
 14 19  1  6        0
 16 20  1  6        0
 18 21  1  0        0
M  END
>  <Reference Substance (en)>
Androsin

>  <Product number>
83477

>  <CAS number>
531-28-2

>  <Molecular formula>
C15H20O8

>  <Molecular weight>
328.31

>  <Synonyms>
4-Acetyl 2-methoxyphenylglucoside; 4-Hydroxy 3-methoxyacetophenone 4-glucoside

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Belamcanda sp.
Iris sp.
Picea sp.
Picrorhiza sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83477

>  <SMILES>
O=C(C)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

$$$$
C17H11NO8
  cdxl220010282517572D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.8621    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867    1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.0458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0616   -1.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -2.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8867   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -1.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 25 26  1  0        0
  8 19  1  0        0
 11 22  1  0        0
  3 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 14  1  0        0
  1 18  1  0        0
M  CHG  2  19   1  21  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid D

>  <Product number>
83478

>  <CAS number>
17413-38-6

>  <Molecular formula>
C17H11NO8

>  <Molecular weight>
357.28

>  <Synonyms>
Aristolochic acid Iva

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83478

>  <SMILES>
OC1=CC(OC)=C(C=C(C2=C3C4=C(OCO4)C=C2C(O)=O)[N+]([O-])=O)C3=C1

$$$$
C27H30O15
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.3572    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  2 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 27 28  1  0        0
 29 28  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 30 35  1  1        0
 32 36  1  1        0
 22 37  1  1        0
 24 38  1  1        0
 23 39  1  6        0
 31 40  1  6        0
 33 41  1  6        0
 41 42  1  0        0
M  END
>  <Reference Substance (en)>
Baicalein 7-diglucoside

>  <Product number>
83479

>  <CAS number>
114482-86-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
Baicalein 7-gentiobioside; Oroxin B; 5,6,7-Trihydroxyflavone 7-diglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83479

>  <SMILES>
O=C1C2=C(O)C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)C=C2OC(C5=CC=CC=C5)=C1

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -0.7146    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  2 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
 25 30  1  6        0
 30 31  1  0        0
M  END
>  <Reference Substance (en)>
Baicalein 7-glucoside

>  <Product number>
83480

>  <CAS number>
57396-78-8

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Oroxin A; 5,6,7-Trihydroxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83480

>  <SMILES>
O=C1C2=C(O)C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=CC=C4)=C1

$$$$
C20H20O4
  cdxl220010282517572D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  2  8  1  0        0
  3  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 11 13  1  0        0
  5 14  1  0        0
 14 15  2  0        0
 14 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 21 24  1  0        0
M  END
>  <Reference Substance (en)>
Bavachalcone

>  <Product number>
83481

>  <CAS number>
28448-85-3

>  <Molecular formula>
C20H20O4

>  <Molecular weight>
324.38

>  <Synonyms>
Broussochalcone B

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83481

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C=C(CC=C(C)C)C(O)=C1

$$$$
C23H26O11
  cdxl220010282517572D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -4.6433    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  1  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 11  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 13 18  1  1        0
 15 19  1  1        0
 14 20  1  6        0
 16 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 30 32  1  0        0
 29 33  1  0        0
 23 34  2  0        0
M  END
>  <Reference Substance (en)>
Calceolarioside B

>  <Product number>
83482

>  <CAS number>
105471-98-5

>  <Molecular formula>
C23H26O11

>  <Molecular weight>
478.45

>  <Class>
Phenylpropanes

>  <Occurrence>
Akebia sp.
Plantago sp.
Stauntonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83482

>  <SMILES>
OC1=CC(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3=CC=C(O)C(O)=C3)=O)O2)=CC=C1O

$$$$
C33H40O20
  cdxl220010282517572D

 54 59  0  0  1  0  0  0  0  0999 V2000
   -4.5167    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    1.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -1.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -0.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -1.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    0.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    0.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -2.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -3.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -3.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -1.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -4.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -4.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    3.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    3.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    2.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    4.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -3.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
 11 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
 10 20  1  0        0
  9 21  2  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 23 20  1  6        0
 27 28  1  6        0
 25 29  1  6        0
 26 30  1  1        0
 24 31  1  1        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 37 38  1  6        0
 36 39  1  1        0
 35 40  1  1        0
 34 41  1  1        0
 41 42  1  0        0
 28 43  1  0        0
 44 43  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 45 50  1  1        0
 46 51  1  1        0
 48 52  1  1        0
 47 53  1  6        0
 32 54  1  6        0
M  END
>  <Reference Substance (en)>
Camelliaside A

>  <Product number>
83483

>  <CAS number>
135095-52-2

>  <Molecular formula>
C33H40O20

>  <Molecular weight>
756.67

>  <Synonyms>
Kaempferol 3-(2G-galactosylrutinoside)

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83483

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(C5=CC=C(O)C=C5)O6)=O)C6=C1

$$$$
C32H38O19
  cdxl220010282517572D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -4.3459    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -1.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -1.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    0.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
 11 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
 10 20  1  0        0
  9 21  2  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 27 28  1  6        0
 20 23  1  6        0
 28 29  1  0        0
 30 29  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 34 36  1  1        0
 32 37  1  1        0
 31 38  1  1        0
 33 39  1  6        0
 26 40  1  1        0
 24 41  1  1        0
 25 42  1  6        0
 41 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 48 49  1  6        0
 46 50  1  6        0
 47 51  1  1        0
 43 52  1  6        0
M  END
>  <Reference Substance (en)>
Camelliaside B

>  <Product number>
83484

>  <CAS number>
131573-90-5

>  <Molecular formula>
C32H38O19

>  <Molecular weight>
726.64

>  <Synonyms>
Kaempferol 3-(2G-xylosylrutinoside)

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83484

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@H]2O[C@]4([H])OC[C@@H](O)[C@H](O)[C@H]4O)=C(C5=CC=C(O)C=C5)O6)=O)C6=C1

$$$$
C41H26O26
  cdxl220010282517572D

 70 78  0  0  1  0  0  0  0  0999 V2000
    1.6335   -0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    2.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    0.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -2.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    3.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    4.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    3.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506    0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -1.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -4.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -4.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -2.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057   -0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057   -2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -2.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -2.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 13 19  1  0        0
 12 20  1  0        0
 17 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 17  1  0        0
  2 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 23 31  1  0        0
 22 32  1  0        0
 21 33  1  0        0
 29 34  2  0        0
 27 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 30 39  2  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 42  1  0        0
 42 43  2  0        0
 43 30  1  0        0
 39 44  1  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 44  1  0        0
 45 38  1  0        0
 38 50  2  0        0
 47 51  1  0        0
 48 52  1  0        0
 49 53  1  0        0
 40 54  1  0        0
 41 55  1  0        0
 42 56  1  0        0
  6 58  2  0        0
 16 59  1  0        0
 59 60  1  0        0
 25 61  1  0        0
 59 62  2  0        0
  9 63  1  0        0
  8 64  1  0        0
  7 65  1  0        0
 35 66  1  0        0
 66 61  1  0        0
 61 67  2  0        0
 26 60  1  1        0
  3 57  1  6        0
  2 68  1  6        0
 27 69  1  1        0
 35 70  1  6        0
M  END
>  <Reference Substance (en)>
Castalagin

>  <Product number>
83486

>  <CAS number>
24312-00-3

>  <Molecular formula>
C41H26O26

>  <Molecular weight>
934.64

>  <Synonyms>
33beta-Vescalagin

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Quercus sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83486

>  <SMILES>
OC(C(C1=C(O)C(O)=C(O)C=C1C2=O)=C3C(O4)=O)=C(O)C(O)=C3C5=C(O)C(O)=C(O)C6=C5C(O[C@@]([C@@H]4[C@]([C@@](O2)([H])COC7=O)([H])OC(C8=C(C9=C7C=C(O)C(O)=C9O)C(O)=C(O)C(O)=C8)=O)([H])[C@H]6O)=O

$$$$
C27H20O18
  cdxl220010282517572D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -2.8578   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    1.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    1.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    2.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  7 11  2  0        0
  4 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  1 18  1  0        0
  2 19  1  0        0
  3 20  1  0        0
 13 21  1  0        0
 14 22  1  0        0
 15 23  1  0        0
 16 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 25 30  1  0        0
 26 31  1  0        0
 27 32  1  0        0
 28 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
  9 36  1  0        0
 10 37  1  0        0
  9 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 34  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 38 43  1  0        0
 43 44  1  0        0
 44 17  1  0        0
 44 45  2  0        0
 39 46  1  0        0
M  END
>  <Reference Substance (en)>
Castalin

>  <Product number>
83487

>  <CAS number>
19086-75-0

>  <Molecular formula>
C27H20O18

>  <Molecular weight>
632.45

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Melaleuca sp.
Quercus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83487

>  <SMILES>
O=C(OC1C2O)C3=C2C(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C(C5=C(O)C(O)=C(O)C(C(OC(CO)C(O)C1O6)=O)=C5)=C4C6=O

$$$$
C25H26O4
  cdxl220010282517572D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.5004    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  8 12  1  0        0
  7 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 12  1  0        0
 16 19  1  0        0
 15 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
Corylifol A

>  <Product number>
83488

>  <CAS number>
775351-88-7

>  <Molecular formula>
C25H26O4

>  <Molecular weight>
390.48

>  <Synonyms>
Corylinin

>  <Class>
Flavonoids

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83488

>  <SMILES>
OC1=CC=C(C(C(C2=CC(C/C=C(C)/CCC=C(C)C)=C(O)C=C2)=CO3)=O)C3=C1

$$$$
C20H24O7
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
  1 24  1  0        0
 15 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  8  3  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 16 18  1  0        0
  9 19  1  6        0
 10 20  1  0        0
 20 21  1  0        0
 19 22  1  0        0
 10 23  1  6        0
M  END
>  <Reference Substance (en)>
Cycloolivil

>  <Product number>
83489

>  <CAS number>
3064-05-9

>  <Molecular formula>
C20H24O7

>  <Molecular weight>
376.41

>  <Synonyms>
Isoolivil

>  <Class>
Phenylpropanes

>  <Occurrence>
Epimedium sp.
Jasminum sp.
Lonicera sp.
Olea sp.
Rhododendron sp.
Saussurea sp.
Stereospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83489

>  <SMILES>
OC1=CC=C([C@@H]2[C@@H](CO)[C@@](CO)(O)CC3=C2C=C(O)C(OC)=C3)C=C1OC

$$$$
C19H12O7
  cdxl220010282517572D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.8577   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
  2 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  8 12  1  0        0
  1 13  1  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 22 24  2  0        0
M  END
>  <Reference Substance (en)>
Daphnoretin

>  <Product number>
83490

>  <CAS number>
2034-69-7

>  <Molecular formula>
C19H12O7

>  <Molecular weight>
352.30

>  <Synonyms>
Thymelol

>  <Class>
Phenylpropanes

>  <Occurrence>
Coronnilla sp.
Daphne sp.
Ruta sp.
Stellera sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83490

>  <SMILES>
O=C1C(OC2=CC=C(C=CC(O3)=O)C3=C2)=CC4=CC(OC)=C(O)C=C4O1

$$$$
C16H22O11
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.2777   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0        0
 28 30  1  0        0
  3 28  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  5 10  1  1        0
  4 11  1  1        0
  9 12  1  0        0
 12 13  1  0        0
  7 14  1  6        0
  6 15  1  1        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 20 22  1  1        0
 18 23  1  1        0
 19 24  1  6        0
 21 25  1  6        0
 16 26  1  6        0
 23 27  1  0        0
M  END
>  <Reference Substance (en)>
Deacetylasperulosidic acid

>  <Product number>
83491

>  <CAS number>
14259-55-3

>  <Molecular formula>
C16H22O11

>  <Molecular weight>
390.34

>  <Class>
Isoprenoids

>  <Occurrence>
Eucommia sp.
Galium sp.
Gardenia sp.
Hedyotis sp.
Morinda sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83491

>  <SMILES>
[H][C@@]12[C@@]([C@@H](O)C=C2CO)([H])C(C(O)=O)=CO[C@H]1O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

$$$$
C29H36O6
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.5008   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -3.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -3.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 21 35  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 21 23  1  1        0
 17 24  1  1        0
 18 25  1  1        0
 10 26  1  1        0
 11 27  1  1        0
  7 28  2  0        0
  1 29  1  0        0
  2 30  1  0        0
  3 31  1  0        0
 12 32  1  6        0
 31 33  2  0        0
 31 34  1  0        0
M  END
>  <Reference Substance (en)>
Demethylzeylasteral

>  <Product number>
83493

>  <CAS number>
107316-88-1

>  <Molecular formula>
C29H36O6

>  <Molecular weight>
480.60

>  <Synonyms>
TZ 93

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83493

>  <SMILES>
C[C@]1(CC[C@]2(C)CC[C@]3(C)C4=CC(C5=C(C=O)C(O)=C(O)C=C5[C@]4(C)CC[C@@]3(C)[C@]2([H])C1)=O)C(O)=O

$$$$
C9H6O4
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.0719    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  7 13  2  0        0
M  END
>  <Reference Substance (en)>
5,7-Dihydroxychromone

>  <Product number>
83494

>  <CAS number>
31721-94-5

>  <Molecular formula>
C9H6O4

>  <Molecular weight>
178.14

>  <Class>
Phenylpropanes

>  <Occurrence>
Arachis sp.
Blumea sp.
Hordeum sp.
Marsdenia sp.
Polygonum sp.
Silybum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83494

>  <SMILES>
OC1=CC(O)=C(C(C=CO2)=O)C2=C1

$$$$
C53H86O22
  cdxl220010282517572D

 80 88  0  0  1  0  0  0  0  0999 V2000
   -3.1704   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.9406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    0.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598   -1.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -3.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -3.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174   -2.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174   -3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -2.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -5.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -4.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174   -1.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319   -0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5463    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5463    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740   -0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    2.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    5.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885    3.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    4.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
  5 25  1  6        0
 11 26  1  6        0
  9 27  1  1        0
 12 28  1  1        0
 17 29  1  1        0
 19 30  1  6        0
 19 31  1  1        0
 31 32  1  0        0
 20 33  1  6        0
 18 34  1  6        0
  4 35  1  6        0
 35 36  2  0        0
 35 37  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 37  1  1        0
 38 44  1  6        0
 40 45  1  6        0
 39 46  1  1        0
 43 47  1  1        0
 47 48  1  0        0
 49 48  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 52 55  1  1        0
 50 56  1  1        0
 51 57  1  6        0
 53 58  1  6        0
 58 59  1  0        0
 33 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 64 66  1  1        0
 63 67  1  1        0
 65 68  1  6        0
 60 69  1  6        0
 68 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 70  1  0        0
 71 76  1  1        0
 72 77  1  1        0
 74 78  1  1        0
 70 79  1  1        0
 73 80  1  6        0
M  END
>  <Reference Substance (en)>
Dipsacoside B

>  <Product number>
83496

>  <CAS number>
33289-85-9

>  <Molecular formula>
C53H86O22

>  <Molecular weight>
1075.26

>  <Synonyms>
Glycoside L-G3; Tauroside G3; Tauroside St-G3

>  <Class>
Isoprenoids

>  <Occurrence>
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83496

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])OC[C@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)[C@]5(CO)C)(C(O[C@H]8[C@H](O)[C@@H](O)[C
@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O8)=O)[C@@]3([H])C1

$$$$
C17H15ClO7
  cdxl220010282517572D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.5839    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    1.4784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.4784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
  2 12  1  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 21 22  2  0        0
 21 23  2  0        0
 21 24  2  0        0
 21 25  1  0        0
M  CHG  2  10   1  25  -1
M  END
>  <Reference Substance (en)>
Dracorhodin perchlorate

>  <Product number>
83497

>  <CAS number>
125536-25-6

>  <Molecular formula>
C17H15O3+ × ClO4-

>  <Molecular weight>
366.76

>  <Class>
Flavonoids

>  <Occurrence>
Daemonorops sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83497

>  <SMILES>
OC1=C(C)C(OC)=C(C=CC(C2=CC=CC=C2)=[O+]3)C3=C1.O=Cl(=O)([O-])=O

$$$$
C39H50O20
  cdxl220010282517572D

 60 65  0  0  1  0  0  0  0  0999 V2000
   -1.4288    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    3.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -2.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -4.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -2.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    2.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    3.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 59 60  1  0        0
 16 59  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 21 11  1  6        0
 20 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 23 28  1  1        0
 24 29  1  1        0
 26 30  1  1        0
 25 31  1  6        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 32 38  1  1        0
 35 39  1  1        0
 33 40  1  1        0
 36 41  1  6        0
 41 42  1  0        0
 34 43  1  6        0
 21 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 21  1  0        0
 44 49  1  1        0
 46 50  1  1        0
 45 51  1  6        0
 47 52  1  6        0
 52 53  1  0        0
  6 54  1  0        0
 54 55  1  0        0
 55 56  2  0        0
 56 57  1  0        0
 56 58  1  0        0
M  END
>  <Reference Substance (en)>
Epimedin A1

>  <Product number>
83498

>  <CAS number>
140147-77-9

>  <Molecular formula>
C39H50O20

>  <Molecular weight>
838.82

>  <Synonyms>
Hexandraside F

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.
Jasminum sp.
Lonicera sp.
Olea sp.
Rhododendron sp.
Saussurea sp.
Stereospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83498

>  <SMILES>
OC1=C(C(C(O[C@H]2[C@H](O)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](C)O2)=C(C4=CC=C(C=C4)OC)O5)=O)C5=C(CC=C(C)C)C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C1

$$$$
C18H22O5
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.6788    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
  6 16  1  0        0
  1 18  1  0        0
  2 20  1  0        0
 12 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
M  END
>  <Reference Substance (en)>
Erianin

>  <Product number>
83499

>  <CAS number>
95041-90-0

>  <Molecular formula>
C18H22O5

>  <Molecular weight>
318.37

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Dendrobium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83499

>  <SMILES>
OC1=CC(CCC(C=C2OC)=CC(OC)=C2OC)=CC=C1OC

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.6790    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  1 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Genkwanin

>  <Product number>
83500

>  <CAS number>
437-64-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Apigenin 7-methyl ether; 4',5-Dihydroxy 7-methoxyflavone; 7-Methylapigenin; Puddumetin

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Baccharis sp.
Castanea sp.
Cistus sp.
Daphne sp.
Glycyrrhiza sp.
Gnidia sp.
Lavandula sp.
Leonurus sp.
Lycopus sp.
Monarda sp.
Populus sp.
Prunus sp.
Rosmarinus sp.
Salvia sp.
Thymus sp.

Vanillosmopsis sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83500

>  <SMILES>
OC(C=C1)=CC=C1C(O2)=CC(C(C2=C3)=C(O)C=C3OC)=O

$$$$
C32H22O10
  cdxl220010282517572D

 42 47  0  0  0  0  0  0  0  0999 V2000
   -4.2866    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0        0
 41 42  1  0        0
  1 39  1  0        0
 16 41  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  3 12  1  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 15 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
 20 25  1  0        0
 23 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 24  1  0        0
 28 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 33 36  1  0        0
 22 37  1  0        0
 26 38  2  0        0
M  END
>  <Reference Substance (en)>
Ginkgetin

>  <Product number>
83501

>  <CAS number>
481-46-9

>  <Molecular formula>
C32H22O10

>  <Molecular weight>
566.52

>  <Synonyms>
Amentoflavone 4''',7''-dimethyl ether; 4''',7''-Dimethylamentoflavone; Ginkgotin

>  <Class>
Flavonoids

>  <Occurrence>
Cephalotaxus sp.
Ginkgo sp.
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83501

>  <SMILES>
O=C(C=C(C1=CC(C2=C(O)C=C(O)C3=C2OC(C4=CC=C(O)C=C4)=CC3=O)=C(C=C1)OC)O5)C(C5=C6)=C(O)C=C6OC

$$$$
C21H26O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.5722    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  1  6        0
 15 16  1  0        0
 10 17  1  0        0
  6 18  2  0        0
  2 19  1  0        0
 12 20  1  0        0
 12 21  1  0        0
 16 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 16  1  0        0
 16 27  1  6        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 30 32  1  0        0
M  END
>  <Reference Substance (en)>
sec-O-Glucosylhamaudol

>  <Product number>
83502

>  <CAS number>
80681-44-3

>  <Molecular formula>
C21H26O10

>  <Molecular weight>
438.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Saposhnikovia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83502

>  <SMILES>
OC1=C2C(OC(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2)=CC4=C1C(C=C(C)O4)=O

$$$$
C45H72O17
  cdxl220010282517572D

 69 77  0  0  1  0  0  0  0  0999 V2000
   -0.5993    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    3.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    4.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    2.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    3.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    2.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    3.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    1.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714    1.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714    0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    1.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -3.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -1.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -2.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -3.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    1.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 20 21  1  6        0
 19 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 19 26  1  1        0
 24 27  1  1        0
 12 28  1  1        0
  9 29  1  1        0
  5 30  1  1        0
  2 31  1  1        0
 10 32  1  6        0
 11 33  1  6        0
 17 34  1  6        0
 16 35  1  6        0
 31 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  6        0
 41 43  1  6        0
 36 44  1  6        0
 38 45  1  1        0
 40 46  1  1        0
 45 47  1  0        0
 46 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 43 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 54  1  0        0
 54 60  1  1        0
 55 61  1  1        0
 56 62  1  1        0
 58 63  1  1        0
 57 64  1  6        0
 51 65  1  6        0
 53 66  1  6        0
 50 67  1  1        0
 52 68  1  1        0
 67 69  1  0        0
M  END
>  <Reference Substance (en)>
Gracillin

>  <Product number>
83503

>  <CAS number>
19083-00-2

>  <Molecular formula>
C45H72O17

>  <Molecular weight>
885.06

>  <Synonyms>
Diosgenin 3-gracillimatrioside; Dulcamarin C; Lilioglycoside G

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Dioscorea sp.
Paris sp.
Smilax sp.
Tribulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83503

>  <SMILES>
C[C@@H]1[C@]2(OC[C@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](OC8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@]9([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)
O9)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H]

$$$$
C8H8O4
  cdxl220010282517572D

 13 14  0  0  1  0  0  0  0  0999 V2000
   -1.4045    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    0.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  8 10  2  0        0
  6 11  1  6        0
  5 12  1  6        0
  1  6  1  0        0
  1 13  1  1        0
M  END
>  <Reference Substance (en)>
Griffonilide

>  <Product number>
83504

>  <CAS number>
61371-55-9

>  <Molecular formula>
C8H8O4

>  <Molecular weight>
168.15

>  <Class>
Organic acids & Esters

>  <Occurrence>
Griffonia sp.
Semiaquilegia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83504

>  <SMILES>
O=C1C=C2C=C[C@@H](O)[C@H](O)[C@@]2([H])O1

$$$$
C14H19NO8
  cdxl220010282517572D

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.2065   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    0.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  3  0        0
  9 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  2  8  1  1        0
  5  9  2  0        0
  6 10  1  0        0
 11 10  1  1        0
  6 12  1  6        0
  1  7  1  6        0
 11 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 15 20  1  6        0
 17 21  1  6        0
 18 22  1  0        0
M  END
>  <Reference Substance (en)>
Griffonin

>  <Product number>
83505

>  <CAS number>
63492-69-3

>  <Molecular formula>
C14H19NO8

>  <Molecular weight>
329.31

>  <Synonyms>
Lithospermoside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Griffonia sp.
Lophira sp.
Semiaquilegia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83505

>  <SMILES>
O[C@H]1[C@H](O)C=C/C([C@]1([H])O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C/C#N

$$$$
C48H82O18
  cdxl220010282517572D

 71 77  0  0  1  0  0  0  0  0999 V2000
   -2.2908   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    1.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -0.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    3.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    1.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    2.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    3.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    0.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -3.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913   -2.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -4.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -2.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -4.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -0.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629    0.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    1.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 12 18  1  1        0
  9 19  1  1        0
  5 20  1  1        0
  2 21  1  1        0
 10 22  1  6        0
 11 23  1  6        0
 21 24  1  0        0
  3 25  1  0        0
  3 26  1  0        0
  4 27  1  6        0
 13 28  1  1        0
 17 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 17 33  1  6        0
 29 34  1  0        0
 35 34  1  1        0
 29 36  1  1        0
 32 37  2  0        0
 37 38  1  0        0
 37 39  1  0        0
 35 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 35  1  0        0
 44 45  1  6        0
 42 46  1  6        0
 43 47  1  1        0
 41 48  1  1        0
 48 49  1  0        0
 50 49  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 51 56  1  1        0
 53 57  1  1        0
 52 58  1  6        0
 54 59  1  6        0
 59 60  1  0        0
 24 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 24  1  0        0
 24 66  1  6        0
 65 67  1  6        0
 63 68  1  6        0
 64 69  1  1        0
 62 70  1  1        0
 70 71  1  0        0
M  END
>  <Reference Substance (en)>
Gypenoside XVII

>  <Product number>
83506

>  <CAS number>
80321-69-3

>  <Molecular formula>
C48H82O18

>  <Molecular weight>
947.17

>  <Synonyms>
Ginsenoside Gyp17; Gynosaponin S

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83506

>  <SMILES>
[H][C@@]12[C@](CC[C@]2([H])[C@](O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)(C)CCC=C(C)C)(C)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[
C@H](O)[C@H]7O)CC[C@]6(C)[C@@]5([H])C[C@H]1O

$$$$
C52H86O21
  cdxl220010282517572D

 81 88  0  0  1  0  0  0  0  0999 V2000
   -1.3802    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    2.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -0.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    4.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    1.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    3.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    2.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760    2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    2.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0960   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8105    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -2.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -3.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -2.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -4.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    3.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419    1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105    3.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    1.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    4.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8105   -0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -1.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 12 18  1  1        0
  9 19  1  1        0
  5 20  1  1        0
  2 21  1  1        0
 10 22  1  6        0
 11 23  1  6        0
  3 24  1  0        0
  3 25  1  0        0
  4 26  1  6        0
 17 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 17 32  1  6        0
 31 33  1  0        0
 31 34  1  0        0
 27 35  1  0        0
 27 36  1  6        0
 35 37  1  0        0
 38 37  1  6        0
 20 39  2  0        0
 20 40  1  0        0
 21 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 41  1  0        0
 45 47  1  1        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 53 54  1  6        0
 51 55  1  6        0
 46 56  1  6        0
 41 57  1  6        0
 44 58  1  1        0
 56 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 60 65  1  1        0
 61 66  1  1        0
 63 67  1  1        0
 59 68  1  1        0
 62 69  1  6        0
 38 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 38  1  0        0
 73 75  1  6        0
 71 76  1  6        0
 72 77  1  1        0
 70 78  1  1        0
 75 79  1  0        0
 52 80  1  1        0
 48 81  1  6        0
M  END
>  <Reference Substance (en)>
Gypenoside XLIX

>  <Product number>
83507

>  <CAS number>
94987-08-3

>  <Molecular formula>
C52H86O21

>  <Molecular weight>
1047.25

>  <Class>
Isoprenoids

>  <Occurrence>
Gynostemma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83507

>  <SMILES>
[H][C@@]12[C@](CC[C@]2([H])[C@@](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)(O)CCC=C(C)C)(C)[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O[C@]6([H])OC[C@H](O)[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]
6O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)CC[C@]5(C=O)[C@@]4([H])CC1

$$$$
C27H42O4
  cdxl220010282517572D

 37 42  0  0  1  0  0  0  0  0999 V2000
   -3.4572   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    2.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    1.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    1.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 19 25  1  1        0
 23 26  1  1        0
 12 27  1  1        0
  9 28  1  1        0
  5 29  1  1        0
  2 30  1  1        0
 10 31  1  6        0
 11 32  1  6        0
 17 33  1  6        0
 16 34  1  6        0
 19 21  1  6        0
 20 35  1  6        0
 13 36  2  0        0
  4 37  1  6        0
M  END
>  <Reference Substance (en)>
Hecogenin

>  <Product number>
83508

>  <CAS number>
467-55-0

>  <Molecular formula>
C27H42O4

>  <Molecular weight>
430.63

>  <Synonyms>
Gekogenin; Hocogenin; 12-Oxotigogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Agave sp.
Tribulus sp.
Yucca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83508

>  <SMILES>
C[C@H](CC1)CO[C@]21O[C@@]3([H])C[C@@]([C@@]4(C)[C@@]3([H])[C@@H]2C)([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O

$$$$
C16H18ClNO3
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.1433   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -1.0135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  1 18  1  0        0
  2 19  1  0        0
 15 20  1  0        0
M  END
>  <Reference Substance (en)>
Higenamine hydrochloride

>  <Product number>
83509

>  <CAS number>
11041-94-4

>  <Molecular formula>
C16H17NO3 × HCl

>  <Molecular weight>
307.78

>  <Synonyms>
(+/-)-Demethylcoclaurine hydrochloride; (+/-)-Norcoclaurine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.
Asarum sp.
Nelumbo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83509

>  <SMILES>
OC1=C(O)C=C(CCNC2CC3=CC=C(O)C=C3)C2=C1.Cl

$$$$
C27H32O16
  cdxl220010282517572D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -1.7857    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  2  0        0
  4  8  1  0        0
  3  9  1  0        0
  5 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
  2 21  1  0        0
 22  1  1  1        0
  9 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27  9  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 29 33  1  1        0
 31 34  1  1        0
 30 35  1  6        0
 33 36  1  0        0
 25 37  1  6        0
 26 38  1  1        0
 27 39  1  6        0
  9 40  1  6        0
  3 41  1  0        0
 24 42  1  1        0
 42 43  1  0        0
 32 44  1  6        0
M  END
>  <Reference Substance (en)>
Hydroxysafflor yellow A

>  <Product number>
83510

>  <CAS number>
78281-02-4

>  <Molecular formula>
C27H32O16

>  <Molecular weight>
612.54

>  <Synonyms>
HSYA; Safflomin A

>  <Class>
Flavonoids

>  <Occurrence>
Carthamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83510

>  <SMILES>
O=C1C(C(/C=C/C2=CC=C(O)C=C2)=O)=C(O)C([C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O)C(O)=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

$$$$
C19H20O10
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -1.0714   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
  5 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
 19  1  1  1        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 24 25  1  6        0
 22 26  1  6        0
 23 27  1  1        0
 21 28  1  1        0
 28 29  1  0        0
M  END
>  <Reference Substance (en)>
Iriflophenone 3-C-glucoside

>  <Product number>
83511

>  <CAS number>
104669-02-5

>  <Molecular formula>
C19H20O10

>  <Molecular weight>
408.36

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Aquilaria sp.
Cyclopia sp.
Mangifera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83511

>  <SMILES>
OC1=C(C(C2=CC=C(O)C=C2)=O)C(O)=CC(O)=C1[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

$$$$
C18H16O8
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.6792    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 21  1  0        0
 16 23  1  0        0
 15 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11  5  1  0        0
  8 12  2  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 17 19  1  0        0
  3 20  1  0        0
M  END
>  <Reference Substance (en)>
Irigenin

>  <Product number>
83512

>  <CAS number>
548-76-5

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
3',5,7-Trihydroxy 4',5',6-trimethoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Belamcanda sp.
Iris sp.
Juniperus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83512

>  <SMILES>
OC1=C(C(O)=C(C(C(C2=CC(OC)=C(C(O)=C2)OC)=CO3)=O)C3=C1)OC

$$$$
C32H22O10
  cdxl220010282517572D

 42 47  0  0  0  0  0  0  0  0999 V2000
   -3.9293   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -2.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    2.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0        0
 41 42  1  0        0
 17 39  1  0        0
 33 41  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11  5  1  0        0
  8 12  2  0        0
  3 13  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 16 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 25  1  0        0
 28 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 26 36  2  0        0
 23 37  1  0        0
 21 38  1  0        0
M  END
>  <Reference Substance (en)>
Isoginkgetin

>  <Product number>
83513

>  <CAS number>
548-19-6

>  <Molecular formula>
C32H22O10

>  <Molecular weight>
566.52

>  <Synonyms>
Amentoflavone 4',4'''-dimethyl ether; 4',4'''-Dimethylamentoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Ginkgo sp.
Podocarpus sp.
Sciadopitys sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83513

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(C3=C(O)C=C(O)C4=C3OC(C5=CC=C(C=C5)OC)=CC4=O)=C(C=C2)OC)O6)=O)C6=C1

$$$$
C19H18O11
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
  8 12  2  0        0
  3 13  1  0        0
  9 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 10  2  0        0
 16 18  1  0        0
 15 19  1  0        0
 20  6  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 23 27  1  1        0
 24 28  1  6        0
 22 29  1  6        0
 28 30  1  0        0
M  END
>  <Reference Substance (en)>
Isomangiferin

>  <Product number>
83514

>  <CAS number>
24699-16-9

>  <Molecular formula>
C19H18O11

>  <Molecular weight>
422.35

>  <Synonyms>
1,3,6,7-Tetrahydroxyxanthone 4-C-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Anemarrhena sp.
Asplenium sp.
Belamcanda sp.
Cyclopia sp.
Mangifera sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83514

>  <SMILES>
OC1=CC(O)=C(C(C2=CC(O)=C(O)C=C2O3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C27H39NO3
  cdxl220010282517572D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -3.2597   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -2.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -1.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 10  1  0        0
 11 14  1  0        0
 14 15  1  0        0
 16 15  1  6        0
 16 17  1  1        0
 17 12  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 19 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 13 26  2  0        0
  5 27  1  1        0
  9 28  1  1        0
  2 29  1  1        0
 10 30  1  6        0
 11 31  1  6        0
 17 32  1  0        0
 18 33  1  6        0
 19 34  1  1        0
 20 35  1  6        0
 24 36  1  1        0
M  END
>  <Reference Substance (en)>
Jervine

>  <Product number>
83515

>  <CAS number>
469-59-0

>  <Molecular formula>
C27H39NO3

>  <Molecular weight>
425.61

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.
Vinca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83515

>  <SMILES>
O=C1C2=C(C)[C@]3([C@H](C)[C@@](NC[C@@H](C)C4)([H])[C@]4([H])O3)CC[C@@]2([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@]51[H]

$$$$
C33H40O20
  cdxl220010282517572D

 53 58  0  0  1  0  0  0  0  0999 V2000
   -2.5009    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    2.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    4.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    4.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    1.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    3.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0727    2.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -4.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  3 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
  8 21  1  0        0
  7 22  2  0        0
 23 21  1  6        0
 20 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 20  1  0        0
 26 29  1  1        0
 24 30  1  1        0
 25 31  1  6        0
 27 32  1  6        0
 32 33  1  0        0
 23 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 23  1  0        0
 34 39  1  1        0
 35 40  1  6        0
 36 41  1  6        0
 37 42  1  6        0
 42 43  1  0        0
 44 43  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 45 50  1  1        0
 46 51  1  1        0
 48 52  1  1        0
 47 53  1  6        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-robinoside 7-glucoside

>  <Product number>
83516

>  <CAS number>
114924-89-9

>  <Molecular formula>
C33H40O20

>  <Molecular weight>
756.67

>  <Class>
Flavonoids

>  <Occurrence>
Catharanthus sp.
Gynura sp.
Strychnos sp.
Vinca sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83516

>  <SMILES>
OC(C=C1)=CC=C1C2=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(C5=C(O)C=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C=C5O2)=O

$$$$
C26H28O15
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -4.0624    1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    1.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -0.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    0.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190   -0.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -0.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -2.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -3.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766   -1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    2.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    1.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  3 18  1  0        0
  1 19  1  0        0
  8 20  1  0        0
  7 21  2  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 23 20  1  6        0
 27 28  1  6        0
 25 29  1  6        0
 24 30  1  1        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 36 37  1  6        0
 34 38  1  6        0
 35 39  1  1        0
 31 40  1  6        0
 28 41  1  0        0
 26 42  1  1        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-sambubioside

>  <Product number>
83517

>  <CAS number>
27661-51-4

>  <Molecular formula>
C26H28O15

>  <Molecular weight>
580.50

>  <Synonyms>
Leucoside

>  <Class>
Flavonoids

>  <Occurrence>
Galium sp.
Helleborus sp.
Ilex sp.
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83517

>  <SMILES>
OC(C=C1)=CC=C1C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])OC[C@@H](O)[C@H](O)[C@H]4O)C(C5=C(O)C=C(O)C=C5O2)=O

$$$$
C20H21NO3
  cdxl220010282517572D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.4951    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -1.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  1 21  1  0        0
  2 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 16 18  1  0        0
 16 19  1  0        0
 12 20  1  0        0
M  END
>  <Reference Substance (en)>
Koenigicine

>  <Product number>
83518

>  <CAS number>
24123-92-0

>  <Molecular formula>
C20H21NO3

>  <Molecular weight>
323.39

>  <Synonyms>
Kenidine; Kenigicine; Kenimbidine; Koenidine; Koenimbidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83518

>  <SMILES>
CC(O1)(C)C=CC2=C1C(C)=CC3=C2NC(C3=C4)=CC(OC)=C4OC

$$$$
C19H19NO2
  cdxl220010282517572D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.5401   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -1.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 12 18  1  0        0
 16 19  1  0        0
 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Koenimbine

>  <Product number>
83519

>  <CAS number>
21087-98-9

>  <Molecular formula>
C19H19NO2

>  <Molecular weight>
293.37

>  <Synonyms>
Kenimbine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83519

>  <SMILES>
CC1=CC2=C(C3=C1OC(C)(C)C=C3)NC(C2=C4)=CC=C4OC

$$$$
C33H40O18
  cdxl220010282517572D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -0.3364    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    2.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    1.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    2.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -0.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -3.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    3.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643    3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643    3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    3.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    2.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    1.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230   -2.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230   -4.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -5.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    4.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  4  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 25 29  1  6        0
 29 30  1  0        0
 31 30  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 27 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 37 43  1  6        0
 39 44  1  6        0
 41 45  1  6        0
 23 46  1  6        0
 42 47  1  6        0
 32 48  1  1        0
 33 49  1  1        0
 35 50  1  1        0
 34 51  1  6        0
 40 52  1  1        0
 21 19  1  6        0
M  END
>  <Reference Substance (en)>
Ligustroflavone

>  <Product number>
83520

>  <CAS number>
260413-62-5

>  <Molecular formula>
C33H40O18

>  <Molecular weight>
724.67

>  <Synonyms>
Nuezhenoside

>  <Class>
Flavonoids

>  <Occurrence>
Ligustrum sp.
Turpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83520

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O3)C=C2OC(C6=CC=C(O)C=C6)=C1

$$$$
C21H18O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -1.0716    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0        0
 31 33  1  0        0
 26 31  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  4  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
 14 21  1  0        0
 15 22  1  0        0
 20 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 20  1  0        0
 23 28  1  1        0
 25 29  1  1        0
 24 30  1  6        0
M  END
>  <Reference Substance (en)>
Luteolin 7-glucuronide

>  <Product number>
83521

>  <CAS number>
29741-10-4

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.37

>  <Synonyms>
Cyanidenon 7-glucuronide; 3',4',5,7-Tetrahydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Chrysanthemum sp.
Cichorium sp.
Cynara sp.
Ixeris sp.
Lycopus sp.
Plantago sp.
Salvia sp.
Scutellaria sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83521

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=C(O)C(O)=C4)=C1

$$$$
C20H24O4
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.4921    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    1.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    1.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  6 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  9 12  1  1        0
  8 13  1  6        0
  1 14  1  0        0
 11 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 11  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
M  END
>  <Reference Substance (en)>
Macelignan

>  <Product number>
83522

>  <CAS number>
107534-93-0

>  <Molecular formula>
C20H24O4

>  <Molecular weight>
328.41

>  <Synonyms>
Anwulignan

>  <Class>
Phenylpropanes

>  <Occurrence>
Myristica sp.
Saururus sp.
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83522

>  <SMILES>
C[C@H](CC1=CC=C(OCO2)C2=C1)[C@@H](C)CC3=CC=C(O)C(OC)=C3

$$$$
C65H106O32
  cdxl220010282517572D

104114  0  0  1  0  0  0  0  0999 V2000
   -6.2565   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2565   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0533   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -1.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    0.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775   -4.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -4.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3920   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3920   -3.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064   -2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8209   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8209   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064   -4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354   -4.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730   -1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0585   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0585    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -0.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7730    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440   -0.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354   -2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1064   -5.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2019    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2019    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    0.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    3.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    3.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    3.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440    2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    3.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440    4.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0585    3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0585    2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874    2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874    3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0585    4.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019    2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4874    1.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019    4.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    4.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295    5.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
  4 25  1  6        0
  5 26  1  6        0
 11 27  1  6        0
 19 28  1  6        0
  9 29  1  1        0
 12 30  1  1        0
 17 31  1  1        0
 18 32  1  6        0
 19 33  1  0        0
 33 34  1  0        0
 20 35  1  6        0
 25 36  1  0        0
 25 37  2  0        0
 38 36  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  1        0
 40 45  1  1        0
 45 46  1  0        0
 47 46  1  6        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 50 53  1  1        0
 48 54  1  1        0
 41 55  1  6        0
 43 56  1  6        0
 51 57  1  6        0
 57 58  1  0        0
 49 59  1  6        0
 35 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 65 66  1  6        0
 66 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 67  1  0        0
 64 73  1  1        0
 63 74  1  1        0
 60 75  1  6        0
 67 76  1  1        0
 69 77  1  1        0
 71 78  1  1        0
 68 79  1  1        0
 77 80  1  0        0
 80 81  1  0        0
 81 82  1  0        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 80  1  0        0
 84 86  1  6        0
 82 87  1  6        0
 80 88  1  1        0
 81 89  1  1        0
 83 90  1  1        0
 90 91  1  0        0
 91 92  1  0        0
 92 93  1  0        0
 93 94  1  0        0
 94 95  1  0        0
 95 96  1  0        0
 96 91  1  0        0
 91 97  1  6        0
 96 98  1  6        0
 94 99  1  6        0
 93100  1  1        0
100101  1  0        0
 95102  1  1        0
 70103  1  6        0
 86104  1  0        0
M  END
>  <Reference Substance (en)>
Macranthoidin B

>  <Product number>
83523

>  <CAS number>
136849-88-2

>  <Molecular formula>
C65H106O32

>  <Molecular weight>
1399.54

>  <Synonyms>
Macranthoiside I

>  <Class>
Isoprenoids

>  <Occurrence>
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83523

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])OC[C@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O)[C@H](O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H]
(O)[C@H](O)[C@H]9O)[C@@H](CO)O8)[C@@H](O)[C@H](C)O7)[C@]5(CO)C)(C(O[C@@H]%10O[C@H](CO[C@H]%11[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%11)[C@@H](O)[C@H](O)[C@H]%10O)=O)[C@@]3([H])C1

$$$$
C23H25NO
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -4.1647    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 10 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 21 23  1  0        0
 16 24  1  6        0
 12 25  1  0        0
M  END
>  <Reference Substance (en)>
Mahanimbine

>  <Product number>
83524

>  <CAS number>
21104-28-9

>  <Molecular formula>
C23H25NO

>  <Molecular weight>
331.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83524

>  <SMILES>
CC(C)=CCC[C@@](O1)(C)C=CC2=C1C(C)=CC3=C2NC4=CC=CC=C43

$$$$
C25H24O6
  cdxl220010282517572D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.6592    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  2  8  1  0        0
  3  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  2  0        0
 14 15  1  0        0
 13 16  2  0        0
 11 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 12  2  0        0
 17 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 18  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 20 27  1  0        0
 15 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Morusin

>  <Product number>
83525

>  <CAS number>
62596-29-6

>  <Molecular formula>
C25H24O6

>  <Molecular weight>
420.46

>  <Synonyms>
Mulberrochromene

>  <Class>
Phenylpropanes

>  <Occurrence>
Artocarpus sp.
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83525

>  <SMILES>
OC1=CC=C(C(OC2=C(C=CC(C)(C)O3)C3=CC(O)=C24)=C(CC=C(C)C)C4=O)C(O)=C1

$$$$
C15H22O3
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -1.7355    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -0.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    0.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 10  1  0        0
  7 14  2  0        0
  6 15  1  1        0
  5 16  1  1        0
 10 17  1  1        0
  9 18  1  1        0
 13 19  1  0        0
 13 20  1  0        0
M  END
>  <Reference Substance (en)>
Nardosinone

>  <Product number>
83526

>  <CAS number>
23720-80-1

>  <Molecular formula>
C15H22O3

>  <Molecular weight>
250.34

>  <Class>
Isoprenoids

>  <Occurrence>
Nardostachys sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83526

>  <SMILES>
O=C1C2=CCC[C@@H](C)[C@]2(C)[C@@]3([H])[C@@](OOC3(C)C)([H])C1

$$$$
C30H50O2
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -2.5005    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986   -3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  4 11  1  6        0
  7 12  1  6        0
  1 13  1  6        0
  6 14  1  0        0
  6 15  1  0        0
  5 16  1  1        0
  8 17  2  0        0
 12 18  1  0        0
 19 18  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
 20 29  2  0        0
 24 30  1  6        0
 26 31  1  6        0
 25 32  1  0        0
 25 33  1  0        0
 23 34  1  1        0
M  END
>  <Reference Substance (en)>
alpha-Onocerin

>  <Product number>
83528

>  <CAS number>
511-01-3

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.73

>  <Class>
Isoprenoids

>  <Occurrence>
Lycopodium sp.
Ononis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83528

>  <SMILES>
C[C@]1([C@H]2CC[C@H]3C(CC[C@]4([H])[C@]3(C)CC[C@H](O)C4(C)C)=C)CC[C@H](O)C(C)(C)[C@]1([H])CCC2=C

$$$$
C27H30O16
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -1.0714   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  9 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 15 19  1  0        0
 20  6  1  1        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 25 26  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 27 33  1  1        0
 32 34  1  1        0
 31 35  1  6        0
 30 36  1  6        0
 29 37  1  6        0
 23 38  1  6        0
 24 39  1  1        0
 22 40  1  1        0
 40 41  1  0        0
 37 42  1  0        0
  3 43  1  0        0
  7 44  2  0        0
M  END
>  <Reference Substance (en)>
Orientin 2''-galactoside

>  <Product number>
83529

>  <CAS number>
861691-37-4

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.53

>  <Synonyms>
2''-O-Galactosylorientin

>  <Class>
Flavonoids

>  <Occurrence>
Trollius sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83529

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C(O)=C2)O3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O

$$$$
C14H12O4
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 10 16  1  0        0
  3 17  1  0        0
  1 18  1  0        0
M  END
>  <Reference Substance (en)>
trans-Oxyresveratrol

>  <Product number>
83530

>  <CAS number>
29700-22-9

>  <Molecular formula>
C14H12O4

>  <Molecular weight>
244.25

>  <Synonyms>
trans-2',3,4',5-Stilbenetetrol; trans-2,3',4,5'-Tetrahydroxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Artocarpus sp.
Melaleuca sp.
Morus sp.
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83530

>  <SMILES>
OC(C=C1)=CC(O)=C1/C=C/C2=CC(O)=CC(O)=C2

$$$$
C20H24ClNO4
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -2.8577   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.2373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    1.3848    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  2 23  1  0        0
 17 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  5  1  0        0
  9 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
 14 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 15  1  0        0
 18 20  1  0        0
 10 21  1  6        0
  9 22  1  6        0
M  CHG  2   9   1  27  -1
M  END
>  <Reference Substance (en)>
Phellodendrine chloride

>  <Product number>
83531

>  <CAS number>
104112-82-5

>  <Molecular formula>
C20H24NO4Cl

>  <Molecular weight>
377.87

>  <Synonyms>
N-Methylcoreximine chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Phellodendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83531

>  <SMILES>
OC1=C(C=C(C[N@@+](CCC2=C3C=C(O)C(OC)=C2)(C)[C@@]3([H])C4)C4=C1)OC.[Cl-]

$$$$
C34H22O22
  cdxl220010282517572D

 56 63  0  0  1  0  0  0  0  0999 V2000
   -1.7829    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    2.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    2.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -3.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -1.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -3.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    3.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    4.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    3.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -3.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -4.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -2.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -2.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  3  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  4  1  0        0
  9 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 16 17  1  0        0
 15 18  1  0        0
 12 19  2  0        0
  6 20  1  0        0
  1 21  1  0        0
  7 22  2  0        0
 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 24 29  1  0        0
 25 30  1  0        0
 26 31  1  0        0
  5 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 32  1  0        0
 37 38  1  0        0
 36 39  1  0        0
 35 40  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 41  1  0        0
 33 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 46  1  0        0
 47 50  2  0        0
 28 51  1  0        0
 51 52  1  0        0
 52 41  1  0        0
 51 53  2  0        0
 42 54  1  0        0
 43 55  1  0        0
 44 56  1  4        0
M  END
>  <Reference Substance (en)>
Punicalin (A + B mixture)

>  <Product number>
83532

>  <CAS number>
65995-64-4

>  <Molecular formula>
C34H22O22

>  <Molecular weight>
782.54

>  <Class>
Tannins

>  <Occurrence>
Punica sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83532

>  <SMILES>
OC1=C(O)C(C2=C(O)C(O)=C(O)C=C2C3=O)=C4OC(C5=C(O)C(O)=C(C6=C(C(OC[C@H]7OC(O)[C@H](O)C(O)[C@@H]7O3)=O)C=C(O)C(O)=C6O)C8=C5C4=C1C(O8)=O)=O

$$$$
C27H30O17
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -3.9296    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    3.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -3.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -3.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -3.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  3 17  1  0        0
  1 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 21 20  1  6        0
 15 22  1  0        0
 14 23  1  0        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 21  1  0        0
 27 29  1  6        0
 25 30  1  6        0
 26 31  1  1        0
 24 32  1  1        0
 29 33  1  0        0
 34 33  1  6        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 35 40  1  1        0
 37 41  1  1        0
 38 42  1  6        0
 42 43  1  0        0
 36 44  1  6        0
M  END
>  <Reference Substance (en)>
Quercetin 3-gentiobioside

>  <Product number>
83533

>  <CAS number>
7431-83-6

>  <Molecular formula>
C27H30O17

>  <Molecular weight>
626.53

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 3-gentiobioside

>  <Class>
Flavonoids

>  <Occurrence>
Papaver sp.
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83533

>  <SMILES>
OC1=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)=C(C4=CC=C(O)C(O)=C4)O5)=O)C5=CC(O)=C1

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0716   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
  8 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
 22 17  1  6        0
  3 23  1  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 22  1  0        0
 24 29  1  1        0
 25 30  1  1        0
 27 31  1  1        0
 26 32  1  6        0
M  END
>  <Reference Substance (en)>
Quercetin 7-rhamnoside

>  <Product number>
83534

>  <CAS number>
22007-72-3

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
7-Rhamnosylquercetin; 3,3',4',5,7-Pentahydroxyflavone 7-rhamnoside; Vincetoxicoside B

>  <Class>
Flavonoids

>  <Occurrence>
Cheiranthus sp.
Hypericum sp.
Orchis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83534

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2OC(C4=CC=C(O)C(O)=C4)=C1O

$$$$
C33H40O21
  cdxl220010282517572D

 54 59  0  0  1  0  0  0  0  0999 V2000
   -2.5191    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -2.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -3.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -3.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -3.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -3.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912    2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    3.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -0.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
  8 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
 22 17  1  6        0
  3 23  1  0        0
 24 19  1  6        0
 22 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 22  1  0        0
 24 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 24  1  0        0
 30 35  1  1        0
 32 36  1  1        0
 31 37  1  6        0
 33 38  1  6        0
 38 39  1  0        0
 40 39  1  6        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 40  1  0        0
 41 46  1  1        0
 42 47  1  1        0
 44 48  1  1        0
 43 49  1  6        0
 28 50  1  6        0
 26 51  1  6        0
 25 52  1  1        0
 27 53  1  1        0
 50 54  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3-rutinoside 7-glucoside

>  <Product number>
83535

>  <CAS number>
30311-61-6

>  <Molecular formula>
C33H40O21

>  <Molecular weight>
772.67

>  <Synonyms>
Quercetin 3-rhamnoglucoside 7-glucoside; 3,3',4',5,7-Pentahydroxyflavone 3-rutinoside 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Ranunculus sp.
Vinca sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83535

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=C(O)C(O)=C4)=C1O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)O5

$$$$
C21H18O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0        0
 30 32  1  0        0
  2 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
 10 12  2  0        0
  8 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  9  1  0        0
 16 17  1  0        0
 18 17  1  6        0
  6 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 18  1  0        0
 20 25  1  1        0
 22 26  1  1        0
 23 27  1  6        0
 27 28  1  0        0
 21 29  1  6        0
M  END
>  <Reference Substance (en)>
Rhein 8-glucoside

>  <Product number>
83536

>  <CAS number>
34298-86-7

>  <Molecular formula>
C21H18O11

>  <Molecular weight>
446.37

>  <Synonyms>
8-Glucosidorhein 9-anthrone; 8-Glucosylrhein

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83536

>  <SMILES>
O=C(C1=C2C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=C1)C4=CC(C(O)=O)=CC(O)=C4C2=O

$$$$
C30H48O2
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -2.8577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0        0
 32 34  1  0        0
 26 32  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
  9 19  1  1        0
 12 20  1  1        0
  1 21  1  1        0
  6 22  1  6        0
  5 23  1  6        0
  4 24  1  6        0
 18 25  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 27 29  2  0        0
 18 30  1  6        0
 17 27  1  6        0
 11 31  1  6        0
M  END
>  <Reference Substance (en)>
Roburic acid

>  <Product number>
83537

>  <CAS number>
6812-81-3

>  <Molecular formula>
C30H48O2

>  <Molecular weight>
440.71

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83537

>  <SMILES>
C[C@@]12CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]3([H])C1=CC[C@@]4([H])[C@@]2(C)CC[C@@H](C(C)=C)[C@]4(C)CCC(O)=O

$$$$
C42H68O13
  cdxl220010282517572D

 59 65  0  0  1  0  0  0  0  0999 V2000
   -5.6743   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
  4 25  1  6        0
 11 26  1  6        0
 19 27  1  6        0
  9 28  1  1        0
 12 29  1  1        0
 17 30  1  1        0
 18 31  1  6        0
 19 32  1  0        0
 32 33  1  0        0
 20 34  1  6        0
 25 35  1  0        0
  7 36  1  6        0
 34 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  1        0
 40 44  1  1        0
 41 45  1  1        0
 37 46  1  6        0
 42 47  1  6        0
 45 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 53 54  1  6        0
 51 55  1  6        0
 50 56  1  1        0
 52 57  1  1        0
 56 58  1  0        0
 48 59  1  6        0
M  END
>  <Reference Substance (en)>
Saikosaponin B1

>  <Product number>
83538

>  <CAS number>
58558-08-0

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83538

>  <SMILES>
CC1(C)CC[C@@]2(CO)C(C1)=C3[C@@]([C@@](CC[C@]4([H])[C@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]4(CO)C)(C)[C@]5([H])C=C3)(C)C[C@@H]2O

$$$$
C42H68O13
  cdxl220010282517572D

 58 64  0  0  1  0  0  0  0  0999 V2000
   -5.6743   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
  4 25  1  6        0
 11 26  1  6        0
 19 27  1  6        0
  9 28  1  1        0
 12 29  1  1        0
 17 30  1  1        0
 18 31  1  6        0
 19 32  1  0        0
 32 33  1  0        0
 20 34  1  6        0
 25 35  1  0        0
  7 36  1  1        0
 34 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 37 43  1  6        0
 42 44  1  6        0
 39 45  1  1        0
 40 46  1  1        0
 41 47  1  1        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 53 54  1  6        0
 51 55  1  6        0
 50 56  1  1        0
 52 57  1  1        0
 56 58  1  0        0
M  END
>  <Reference Substance (en)>
Saikosaponin B2

>  <Product number>
83539

>  <CAS number>
58316-41-9

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83539

>  <SMILES>
CC1(C)CC[C@@]2(CO)C(C1)=C3[C@@]([C@@](CC[C@]4([H])[C@]5(C)CC[C@H](O[C@]6([H])O[C@H](C)[C@H](O)[C@H](OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]4(CO)C)(C)[C@]5([H])C=C3)(C)C[C@H]2O

$$$$
C20H18O10
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -3.9297    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0        0
 25 27  1  0        0
 28 29  2  0        0
 28 30  1  0        0
  8 25  1  0        0
 13 28  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  4  8  1  0        0
  7  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 17 22  1  0        0
  2 23  1  0        0
  3 24  1  0        0
M  END
>  <Reference Substance (en)>
Salvianolic acid D

>  <Product number>
83540

>  <CAS number>
142998-47-8

>  <Molecular formula>
C20H18O10

>  <Molecular weight>
418.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83540

>  <SMILES>
O=C(O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O)/C=C/C2=CC=C(O)C(O)=C2CC(O)=O

$$$$
C28H34O9
  cdxl220010282517572D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -1.4564   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -1.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -1.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    1.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    2.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    2.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 32 33  1  0        0
 34 35  1  0        0
 36 37  1  0        0
 13 30  1  0        0
 11 32  1  0        0
 10 34  1  0        0
 12 36  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  1  1  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  8  1  0        0
  1 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  2  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
  6 20  1  0        0
  4 21  1  0        0
  5 22  1  0        0
  5 23  1  0        0
 20 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 26 27  1  0        0
 26 28  2  0        0
 28 29  1  0        0
M  END
>  <Reference Substance (en)>
Schisantherin B

>  <Product number>
83542

>  <CAS number>
58546-55-7

>  <Molecular formula>
C28H34O9

>  <Molecular weight>
514.57

>  <Synonyms>
Gomisin B; Wuweizi ester B

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83542

>  <SMILES>
CC1CC2=C(C(OC)=C(OCO3)C3=C2)C4=C(C=C(C(OC)=C4OC)OC)C(OC(/C(C)=C/C)=O)C1(O)C

$$$$
C33H24O10
  cdxl220010282517572D

 43 48  0  0  0  0  0  0  0  0999 V2000
   -4.1078   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -2.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -2.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649   -0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    0.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    2.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0        0
 40 41  1  0        0
 42 43  1  0        0
  1 38  1  0        0
 16 40  1  0        0
 34 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  2  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 15 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
 20 25  1  0        0
 22 26  1  0        0
 23 27  1  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 24  1  0        0
 29 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 27 37  2  0        0
M  END
>  <Reference Substance (en)>
Sciadopitysin

>  <Product number>
83543

>  <CAS number>
521-34-6

>  <Molecular formula>
C33H24O10

>  <Molecular weight>
580.55

>  <Synonyms>
4',4''',7-Trimethylamentoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Cephalotaxus sp.
Ginkgo sp.
Sciadopitys sp.
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83543

>  <SMILES>
OC1=C(C(C=C(C2=CC(C3=C(O)C=C(O)C4=C3OC(C5=CC=C(C=C5)OC)=CC4=O)=C(C=C2)OC)O6)=O)C6=CC(OC)=C1

$$$$
C25H28O6
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
  6 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 13 17  1  1        0
 17 18  2  0        0
 17 19  1  0        0
  1 20  1  0        0
  3 21  1  0        0
 11 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 11  1  0        0
 24 27  1  0        0
 22 28  1  0        0
  7 29  2  0        0
 16 30  1  0        0
 16 31  1  0        0
M  END
>  <Reference Substance (en)>
Sophoraflavanone G

>  <Product number>
83544

>  <CAS number>
97938-30-2

>  <Molecular formula>
C25H28O6

>  <Molecular weight>
424.50

>  <Synonyms>
Kushenol F; Norkurarinone; Vexibinol

>  <Class>
Flavonoids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83544

>  <SMILES>
C=C(C)[C@H](CC=C(C)C)CC1=C2C(C(C[C@@H](C3=C(O)C=C(O)C=C3)O2)=O)=C(O)C=C1O

$$$$
C48H78O18
  cdxl220010282517572D

 72 79  0  0  1  0  0  0  0  0999 V2000
   -5.6724   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849   -2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693   -2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -3.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -0.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -2.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -2.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -5.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -4.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    2.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -1.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    2.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    3.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    3.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    4.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    2.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    5.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    2.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -0.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -3.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -3.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 70 71  2  0        0
 70 72  1  0        0
 39 70  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
 11 25  1  6        0
 19 26  1  1        0
  9 27  1  1        0
 12 28  1  1        0
 17 29  1  1        0
 18 30  1  6        0
 19 31  1  0        0
 31 32  1  0        0
 20 33  1  6        0
  5 34  1  6        0
  3 35  1  6        0
  4 36  1  6        0
 33 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 42 43  1  6        0
 40 44  1  6        0
 37 45  1  6        0
 41 46  1  1        0
 43 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 47 53  1  1        0
 48 54  1  1        0
 50 55  1  6        0
 49 56  1  6        0
 51 57  1  6        0
 57 58  1  0        0
 54 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 59 65  1  6        0
 64 66  1  6        0
 63 67  1  6        0
 61 68  1  6        0
 62 69  1  1        0
M  END
>  <Reference Substance (en)>
Soyasaponin Bb

>  <Product number>
83545

>  <CAS number>
51330-27-9

>  <Molecular formula>
C48H78O18

>  <Molecular weight>
943.14

>  <Synonyms>
Soyasaponin B-I; Soyasaponin I

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.
Glycine sp.
Medicago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83545

>  <SMILES>
CC1(C)C[C@@H](O)[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@]7([H])[C@H](O[C@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)
[C@@H](O)[C@@H](CO)O7)C(O)=O)[C@@]5(CO)C)(C)[C@@]3([H])C1

$$$$
C36H56O12
  cdxl220010282517572D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -4.8540   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -3.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    2.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    1.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    2.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    3.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    2.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    1.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -3.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -3.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  2  0        0
 47 49  1  0        0
 50 51  2  0        0
 50 52  1  0        0
  4 47  1  6        0
 19 50  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
 19 25  1  6        0
 12 26  1  1        0
 17 27  1  1        0
 18 28  1  6        0
 20 29  1  6        0
  5 30  1  6        0
 11 31  1  6        0
  9 32  1  1        0
 32 33  1  0        0
 21 34  1  6        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 36 41  1  6        0
 35 42  1  6        0
 40 43  1  1        0
 39 44  1  6        0
 38 45  1  1        0
 45 46  1  0        0
 29 36  1  0        0
M  END
>  <Reference Substance (en)>
Tenuifolin

>  <Product number>
83546

>  <CAS number>
20183-47-5

>  <Molecular formula>
C36H56O12

>  <Molecular weight>
680.84

>  <Synonyms>
Presenegenin 3-glucoside

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83546

>  <SMILES>
CC1(C)CC[C@@]([C@@]2([H])C1)(CC[C@]3(CO)C2=CC[C@@]4([H])[C@@]3(C)CC[C@]5([H])[C@]4(C)C[C@H](O)[C@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]5(C)C(O)=O)C(O)=O

$$$$
C27H34O12
  cdxl220010282517572D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -0.2956   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -2.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -3.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
 36 37  1  0        0
 38 39  1  0        0
  3 34  1  0        0
 19 36  1  0        0
 20 38  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 10 14  2  0        0
  9 15  1  1        0
 13 16  1  1        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23  7  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  1        0
 25 30  1  1        0
 26 31  1  6        0
 28 32  1  6        0
 30 33  1  0        0
M  END
>  <Reference Substance (en)>
Tracheloside

>  <Product number>
83547

>  <CAS number>
33464-71-0

>  <Molecular formula>
C27H34O12

>  <Molecular weight>
550.56

>  <Synonyms>
8'-Hydroxyarctigenin 4'-glucoside; 2-Hydroxyarctiin

>  <Class>
Phenylpropanes

>  <Occurrence>
Carthamus sp.
Trachelospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83547

>  <SMILES>
O=C(OC[C@@H]1CC2=CC(OC)=C(C=C2)OC)[C@]1(O)CC3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(OC)=C3

$$$$
C41H26O26
  cdxl220010282517572D

 71 79  0  0  1  0  0  0  0  0999 V2000
    1.6337   -0.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    0.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    3.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -2.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    3.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    4.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    3.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -2.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243   -0.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060   -0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -4.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -4.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282    1.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -2.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -2.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -2.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 13 19  1  0        0
 12 20  1  0        0
 17 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 17  1  0        0
  2 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 23 31  1  0        0
 22 32  1  0        0
 21 33  1  0        0
 27 34  1  1        0
 29 35  2  0        0
 27 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 30 40  2  0        0
 40 41  1  0        0
 41 42  2  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 30  1  0        0
 40 45  1  0        0
 45 46  2  0        0
 46 47  1  0        0
 47 48  2  0        0
 48 49  1  0        0
 49 50  2  0        0
 50 45  1  0        0
 46 39  1  0        0
 39 51  2  0        0
 48 53  1  0        0
 49 54  1  0        0
 50 55  1  0        0
 41 56  1  0        0
 42 57  1  0        0
 43 58  1  0        0
  3 59  1  1        0
  6 60  2  0        0
 16 61  1  0        0
 26 62  1  1        0
 61 62  1  0        0
 25 63  1  0        0
 61 64  2  0        0
  9 65  1  0        0
  8 66  1  0        0
  7 67  1  0        0
 36 52  1  6        0
 36 68  1  0        0
 68 63  1  0        0
 63 69  2  0        0
  2 70  1  6        0
 26 71  1  0        0
M  END
>  <Reference Substance (en)>
Vescalagin

>  <Product number>
83548

>  <CAS number>
36001-47-5

>  <Molecular formula>
C41H26O26

>  <Molecular weight>
934.64

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Quercus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83548

>  <SMILES>
OC(C(C1=C(O)C(O)=C(O)C=C1C2=O)=C3C4=O)=C(O)C(O)=C3C5=C(O)C(O)=C(O)C6=C5C(O[C@@]([C@](O4)([H])[C@@]([H])([C@]([H])(O2)COC7=O)OC(C8=C(C9=C7C=C(O)C(O)=C9O)C(O)=C(O)C(O)=C8)=O)([H])[C@@H]6O)=O

$$$$
C26H28O14
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -1.4288    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 12  1  0        0
  3 13  1  0        0
  7 14  2  0        0
 12 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 12  1  0        0
 17 20  1  0        0
  1 21  1  0        0
  2 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 11 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 11  1  0        0
 11  6  1  1        0
 31 33  1  1        0
 23 34  1  1        0
 25 35  1  1        0
 24 36  1  6        0
 26 37  1  6        0
 37 38  1  0        0
 32 39  1  6        0
 30 40  1  6        0
M  END
>  <Reference Substance (en)>
Vicenin III

>  <Product number>
83549

>  <CAS number>
59914-91-9

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
6-C-Glucosyl 8-C-xylosylapigenin; 4',5,7-Trihydroxyflavone 6-C-glucoside 8-C-xyloside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Crataegus sp.
Desmodium sp.
Ephedra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83549

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(O)=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C28H22O6
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -3.3561    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    3.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    1.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  3  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
 14 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 15  1  0        0
 18 19  1  1        0
 17 20  1  6        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 19  1  0        0
 20 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 20  1  0        0
 24 31  1  0        0
 22 32  1  0        0
 28 33  1  0        0
 12 34  1  0        0
M  END
>  <Reference Substance (en)>
epsilon-Viniferin

>  <Product number>
83550

>  <CAS number>
62218-08-0

>  <Molecular formula>
C28H22O6

>  <Molecular weight>
454.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Gnetum sp.
Hopea sp.
Paeonia sp.
Rheum sp.
Sophora sp.
Vatica sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83550

>  <SMILES>
OC1=CC=C(/C=C/C2=CC(O)=CC3=C2[C@@H](C4=CC(O)=CC(O)=C4)[C@H](C5=CC=C(O)C=C5)O3)C=C1

$$$$
C27H30O15
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -1.0714   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 11  6  1  6        0
  9 12  1  0        0
  3 13  1  0        0
  7 14  2  0        0
 12 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 12  1  0        0
 17 20  1  0        0
  1 21  1  0        0
 22 21  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 11 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 11  1  0        0
 23 33  1  1        0
 25 34  1  1        0
 30 35  1  1        0
 28 36  1  1        0
 29 37  1  6        0
 31 38  1  6        0
 24 39  1  6        0
 26 40  1  6        0
 40 41  1  0        0
 38 42  1  0        0
M  END
>  <Reference Substance (en)>
Vitexin 7-glucoside

>  <Product number>
83551

>  <CAS number>
35109-95-6

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
Afroside; Apigenin 7-O-glucoside 8-C-glucoside; 4',5,7-Trihydroxyflavone 7-O-glucoside 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Beta sp.
Basella sp.
Salvia sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83551

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=C1

$$$$
C27H32O14
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -3.2151    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 15 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 16  2  0        0
 14 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 17 28  2  0        0
 22 29  1  6        0
 14 30  1  6        0
 25 31  1  6        0
 27 32  1  6        0
  1 33  1  6        0
  3 34  1  6        0
  6 35  1  1        0
  2 36  1  1        0
 24 37  1  1        0
 26 38  1  1        0
 19 39  1  0        0
 39 40  1  0        0
 35 41  1  0        0
 21 42  1  0        0
 37 43  1  0        0
M  END
>  <Reference Substance (en)>
Cascaroside A

>  <Product number>
83564

>  <CAS number>
53823-08-8

>  <Molecular formula>
C27H32O14

>  <Molecular weight>
580.53

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83564

>  <SMILES>
O=C1C2=C(O)C=C(CO)C=C2[C@]([C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)([H])C4=C1C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)=CC=C4

$$$$
C14H16O10
  cdxl220010282517572D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  1  0        0
 17 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  2  8  1  0        0
  3  9  1  0        0
  5 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
 13 11  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 14 19  1  1        0
 15 20  1  1        0
 17 21  1  1        0
M  END
>  <Reference Substance (en)>
Theogallin

>  <Product number>
83569

>  <CAS number>
17365-11-6

>  <Molecular formula>
C14H16O10

>  <Molecular weight>
344.27

>  <Synonyms>
3-Galloylquinic acid; Quinic acid 3-gallate

>  <Class>
Tannins

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83569

>  <SMILES>
OC1=C(O)C(O)=CC(C(O[C@H]2[C@H](O)[C@H](O)C[C@@](C2)(O)C(O)=O)=O)=C1

$$$$
C22H28N2O4
  cdxl220010282517572D

 29 32  0  0  1  0  0  0  0  0999 V2000
   -3.2851   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 28 29  1  0        0
 22 26  1  0        0
 23 28  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  9  5  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
  8 14  2  0        0
  9 13  1  1        0
  9  8  1  1        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 11  1  0        0
 17 19  1  1        0
 19 20  1  0        0
 16 21  1  1        0
 21 22  2  0        0
 21 23  1  0        0
 23 24  2  0        0
 10 25  1  6        0
M  END
>  <Reference Substance (en)>
Corynoxine B

>  <Product number>
83572

>  <CAS number>
17391-18-3

>  <Molecular formula>
C22H28N2O4

>  <Molecular weight>
384.47

>  <Synonyms>
7-Isocorynoxine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Mitragyna sp.
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83572

>  <SMILES>
O=C1NC2=CC=CC=C2[C@@]31[C@@](C[C@H](/C(C(OC)=O)=C\OC)[C@H](CC)C4)([H])N4CC3

$$$$
C22H30O6
  cdxl220010282517572D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.7863   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
 27 28  1  0        0
 16 25  1  0        0
  1 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 10  1  0        0
 17 18  2  0        0
 15 19  1  0        0
  9 20  1  0        0
  5 21  1  0        0
 12 22  1  0        0
  3 23  1  0        0
  6 24  2  0        0
M  END
>  <Reference Substance (en)>
Neoquassin

>  <Product number>
83573

>  <CAS number>
76-77-7

>  <Molecular formula>
C22H30O6

>  <Molecular weight>
390.47

>  <Synonyms>
Nigakihemiacetal B; Simalikahemiacetal A

>  <Class>
Isoprenoids

>  <Occurrence>
Picrasma sp.
Quassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83573

>  <SMILES>
O=C1C(OC)=C(C)C2CC(O)OC(C2(C)C31)CC(C3(C)C4=O)C(C)C=C4OC

$$$$
C27H30O17
  cdxl220010282517572D

 45 49  0  0  1  0  0  0  0  0999 V2000
   -4.1299    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    4.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    3.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -2.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -2.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    3.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    1.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -4.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  8 12  1  0        0
 11 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 11  1  0        0
 16 18  1  0        0
 15 19  1  0        0
 12 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 24 33  1  6        0
 32 34  1  6        0
 27 35  1  6        0
 30 36  1  6        0
 22 37  1  6        0
 33 38  1  0        0
 23 39  1  1        0
 31 40  1  1        0
 29 41  1  1        0
 41 42  1  0        0
  3 43  1  0        0
  1 44  1  0        0
  7 45  2  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3-sophoroside

>  <Product number>
83575

>  <CAS number>
18609-17-1

>  <Molecular formula>
C27H30O17

>  <Molecular weight>
626.52

>  <Synonyms>
Baimaside; 3,3',4',5,7-Pentahydroxyflavone 3-sophoroside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Casuarina sp.
Equisetum sp.
Fuchsia sp.
Gossypium sp.
Ranunculus sp.
Rosa sp.
Viburnum sp.
Vigna sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83575

>  <SMILES>
OC1=CC(C2=C(OC3[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C5=C(O)C=C(O)C=C5O2)=O)=CC=C1O

$$$$
C21H18O14
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  1 12  1  0        0
  6 13  1  0        0
  9 14  1  0        0
  7 15  2  0        0
  8 16  1  0        0
 14 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 14  1  0        0
 19 22  1  0        0
 23 13  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 28 29  1  6        0
 26 30  1  6        0
 27 31  1  1        0
 25 32  1  1        0
 32 33  1  0        0
 32 34  2  0        0
 20 35  1  0        0
M  END
>  <Reference Substance (en)>
Hibifolin

>  <Product number>
83580

>  <CAS number>
55366-56-8

>  <Molecular formula>
C21H18O14

>  <Molecular weight>
494.36

>  <Synonyms>
Gossypetin 8-glucuronide; 3,3',4',5,7,8-Hexahydroxyflavone 8-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Abelmoschus sp.
Helichrysum sp.
Hibiscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83580

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C(O)=C2)O3)=O)C3=C(O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C1

$$$$
C26H20O10
  cdxl220010282517572D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -4.7854    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 10 34  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  3  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
 20 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 21  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 25  1  0        0
 29 31  1  0        0
 28 32  1  0        0
 19 33  1  0        0
M  END
>  <Reference Substance (en)>
Salvianolic acid C

>  <Product number>
83585

>  <CAS number>
115841-09-3

>  <Molecular formula>
C26H20O10

>  <Molecular weight>
492.43

>  <Class>
Phenylpropanes

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83585

>  <SMILES>
OC1=CC=C(C[C@@H](OC(/C=C/C2=CC=C(O)C3=C2C=C(C4=CC=C(O)C(O)=C4)O3)=O)C(O)=O)C=C1O

$$$$
C20H31NO8
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.4034    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.7789    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1883    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    0.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -1.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.6042    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5625   -2.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 14 16  1  0        0
  6 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  1  0        0
 20 23  1  0        0
 20 24  1  1        0
 22 25  1  0        0
 22 26  1  0        0
 22 27  1  0        0
  2 28  1  0        0
 23 29  1  0        0
 23 30  1  1        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Echimidine N-oxide

>  <Product number>
83590

>  <CAS number>
41093-89-4

>  <Molecular formula>
C20H31NO8

>  <Molecular weight>
413.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83590

>  <SMILES>
[H][C@]1(C(COC([C@]([C@H](C)O)(O)C(C)(C)O)=O)=CC2)[N+]2([O-])CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C20H20O8
  cdxl220010282517572D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 15 19  1  0        0
 14 21  1  0        0
  8 23  1  0        0
  1 25  1  0        0
  2 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Artemetin

>  <Product number>
83719

>  <CAS number>
479-90-3

>  <Molecular formula>
C20H20O8

>  <Molecular weight>
388.37

>  <Synonyms>
Artemisetin; Erianthin; 5-Hydroxy 3,6,7,3',4'-pentamethoxyflavone; Quercetagetin 3,6,7,3',4'-pentamethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Croton sp.
Inula sp.
Laggera sp.
Tanacetum sp.
Taraxacum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83719

>  <SMILES>
O=C(C(OC)=C(C1=CC=C(C(OC)=C1)OC)O2)C(C2=C3)=C(O)C(OC)=C3OC

$$$$
C20H31NO6
  cdxl220010282517572D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -0.5810   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -1.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
 10 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 24 26  1  0        0
 24 27  2  0        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Echiumine

>  <Product number>
83749

>  <CAS number>
633-16-9

>  <Molecular formula>
C20H31NO6

>  <Molecular weight>
381.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83749

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)N2CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C23H13N3O2
  cdxl220010282517572D

 28 33  0  0  0  0  0  0  0  0999 V2000
   -2.6476    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    1.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -0.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 11 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 18  1  0        0
 20 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 10 27  2  0        0
 19 28  2  0        0
M  END
>  <Reference Substance (en)>
Qingdainone

>  <Product number>
83756

>  <CAS number>
97457-31-3

>  <Molecular formula>
C23H13N3O2

>  <Molecular weight>
363.37

>  <Synonyms>
Candidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Isatis sp.
Kalimeris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83756

>  <SMILES>
O=C1N2C(/C(C3=C2C=CC=C3)=C4C(C(C=CC=C5)=C5N\4)=O)=NC6=CC=CC=C61

$$$$
C17H27NO6
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -2.9794    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  5  1  0        0
  4  9  1  1        0
  3 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 19 23  1  0        0
 19 24  1  1        0
 18 25  1  1        0
M  END
>  <Reference Substance (en)>
7-Acetylintermedine

>  <Product number>
83759

>  <CAS number>
74243-01-9

>  <Molecular formula>
C17H27NO6

>  <Molecular weight>
341.40

>  <Synonyms>
Intermedine 1-acetate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83759

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C18H18O5
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.2150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
  6 18  1  0        0
 14 20  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  4 17  1  0        0
M  END
>  <Reference Substance (en)>
Flavokawain A

>  <Product number>
83762

>  <CAS number>
37951-13-6

>  <Molecular formula>
C18H18O5

>  <Molecular weight>
314.33

>  <Synonyms>
Flavokavin A; 2'-Hydroxy 4,4',6'-trimethoxychalcone; 4-Methoxyflavokawain B

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83762

>  <SMILES>
O=C(/C=C/C1=CC=C(C=C1)OC)C2=C(C=C(C=C2O)OC)OC

$$$$
C17H16O4
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
  2 18  1  0        0
  4 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  6 10  1  0        0
  7 11  2  0        0
  9 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
Flavokawain B

>  <Product number>
83763

>  <CAS number>
1775-97-9

>  <Molecular formula>
C17H16O4

>  <Molecular weight>
284.31

>  <Synonyms>
Flavokavain B; Flavokavin B; 2'-Hydroxy 4',6'-dimethoxychalcone; Persicochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83763

>  <SMILES>
OC1=C(C(/C=C/C2=CC=CC=C2)=O)C(OC)=CC(OC)=C1

$$$$
C30H50O2
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
  3 24  1  0        0
 21 25  1  0        0
 21 26  1  0        0
  4 27  1  6        0
 10 28  1  6        0
 11 29  1  6        0
  5 30  1  1        0
  9 31  1  1        0
 18 32  1  1        0
 17 33  1  1        0
 33 34  1  0        0
  2 35  1  1        0
M  END
>  <Reference Substance (en)>
Erythrodiol

>  <Product number>
83773

>  <CAS number>
545-48-2

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.72

>  <Class>
Isoprenoids

>  <Occurrence>
Betula sp.
Canarium sp.
Centaurium sp.
Euphorbia sp.
Gentiana sp.
Hippophae sp.
Ilex sp.
Olea sp.
Pistacia sp.
Pterocarpus sp.
Terebinthina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83773

>  <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(CO)[C@@]4([H])CC(C)(C)CC5

$$$$
C32H38O19
  cdxl220010282517572D

 52 57  0  0  1  0  0  0  0  0999 V2000
   -2.1434    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 24  2  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 26 30  1  6        0
 28 31  1  6        0
 31 32  1  0        0
  7 33  2  0        0
  3 34  1  0        0
  1 35  1  0        0
 27 36  1  1        0
 25 37  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 38 45  1  6        0
 42 46  1  1        0
 41 47  1  1        0
 23 48  1  6        0
 21 49  1  6        0
 20 50  1  1        0
 22 51  1  1        0
 50 52  1  0        0
M  END
>  <Reference Substance (en)>
Vaccarin

>  <Product number>
83780

>  <CAS number>
53452-16-7

>  <Molecular formula>
C32H38O19

>  <Molecular weight>
726.63

>  <Synonyms>
Apigenin 4'-O-glucoside 6-C-(2-arabinosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Vaccaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83780

>  <SMILES>
O[C@@H]([C@H](O)[C@@H](CO)O1)[C@@H](O[C@]2([H])OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]1C3=C(O)C=C4C(C(C=C(C5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)O4)=O)=C3O

$$$$
C17H27NO7
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -2.9794    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    2.0923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  5  1  0        0
  4  9  1  1        0
  3 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 19 23  1  0        0
 19 24  1  1        0
 18 25  1  1        0
  5 26  1  0        0
M  CHG  2   5   1  26  -1
M  END
>  <Reference Substance (en)>
7-Acetylintermedine N-oxide

>  <Product number>
83795

>  <CAS number>
685132-59-6

>  <Molecular formula>
C17H27NO7

>  <Molecular weight>
357.40

>  <Synonyms>
Intermedine 1-acetate N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83795

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@H](O)C)=O

$$$$
C5H10N2O3
  cdxl220010282517572D

 10  9  0  0  1  0  0  0  0  0999 V2000
    0.7146    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  3  8  1  0        0
  3  1  1  6        0
  6  2  2  0        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  7  6  1  0        0
M  END
>  <Reference Substance (en)>
L-Glutamine

>  <Product number>
83798

>  <CAS number>
56-85-9

>  <Molecular formula>
C5H10N2O3

>  <Molecular weight>
146.14

>  <Synonyms>
L-2-Aminoglutaramic acid; Glutamic acid 5-amide; Levoglutamide

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83798

>  <SMILES>
N[C@@H](CCC(N)=O)C(O)=O

$$$$
C18H16O7
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  1 20  1  0        0
  8 22  1  0        0
 17 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  3 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 11  1  0        0
 16 19  1  0        0
M  END
>  <Reference Substance (en)>
Pachypodol

>  <Product number>
83821

>  <CAS number>
33708-72-4

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
4',5-Dihydroxy 3,3',7-trimethoxyflavone; Isorhamnetin 3,7-dimethyl ether; Quercetin 3,3',7-trimethyl ether; 3,3',7-Trimethylquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Acanthopanax sp.
Artemisia sp.
Callicarpa sp.
Croton sp.
Heterotheca sp.
Miliusa sp.
Pogostemon sp.
Viscum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83821

>  <SMILES>
O=C(C(OC)=C(C1=CC=C(O)C(OC)=C1)O2)C(C2=C3)=C(O)C=C3OC

$$$$
C6H6O6
  cdxl220010282517572D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.7147    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0        0
  4  6  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10 11  2  0        0
 10 12  1  0        0
  2  4  1  0        0
  3  7  1  0        0
  1 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
M  END
>  <Reference Substance (en)>
cis-Aconitic acid

>  <Product number>
83833

>  <CAS number>
585-84-2

>  <Molecular formula>
C6H6O6

>  <Molecular weight>
174.11

>  <Class>
Organic acids & Esters

>  <Occurrence>
Secale sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83833

>  <SMILES>
O=C(/C(CC(O)=O)=C\C(O)=O)O

$$$$
C30H50O5
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -3.5985   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    1.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -2.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    1.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  6        0
 11 21  1  1        0
 14 22  1  1        0
  5 23  1  1        0
 10 24  1  1        0
  4 25  1  6        0
  3 26  1  0        0
  3 27  1  0        0
  2 28  2  0        0
  9 29  1  6        0
 19 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 30 33  1  1        0
 31 34  1  1        0
 32 35  1  0        0
 32 36  1  0        0
 32 37  1  0        0
M  END
>  <Reference Substance (en)>
Alisol A

>  <Product number>
83835

>  <CAS number>
19885-10-0

>  <Molecular formula>
C30H50O5

>  <Molecular weight>
490.72

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83835

>  <SMILES>
C[C@H](C[C@H](O)[C@@H](O)C(O)(C)C)C1=C2[C@@](CC1)(C)[C@@]3(C)CC[C@@]4([H])C(C)(C)C(CC[C@]4(C)[C@]3([H])[C@@H](O)C2)=O

$$$$
C32H52O6
  cdxl220010282517572D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -3.8049   -0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -0.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    2.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  6        0
 11 21  1  1        0
 14 22  1  1        0
  5 23  1  1        0
 10 24  1  1        0
  4 25  1  6        0
  3 26  1  0        0
  3 27  1  0        0
  2 28  2  0        0
  9 29  1  6        0
 19 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 30 33  1  1        0
 31 34  1  1        0
 32 35  1  0        0
 32 36  1  0        0
 32 37  1  0        0
 34 38  1  0        0
 38 39  1  0        0
 38 40  2  0        0
M  END
>  <Reference Substance (en)>
Alisol A 24-acetate

>  <Product number>
83836

>  <CAS number>
18674-16-3

>  <Molecular formula>
C32H52O6

>  <Molecular weight>
532.75

>  <Synonyms>
24-Acetylalisol A

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83836

>  <SMILES>
C[C@H](C[C@H](O)[C@@H](OC(C)=O)C(O)(C)C)C1=C2[C@@](CC1)(C)[C@@]3(C)CC[C@@]4([H])C(C)(C)C(CC[C@]4(C)[C@]3([H])[C@@H](O)C2)=O

$$$$
C31H48O4
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -3.5940   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    0.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -0.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -2.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -1.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
  3 21  1  0        0
  3 22  1  0        0
 12 23  1  1        0
 17 24  1  6        0
 16 25  1  6        0
 11 27  1  6        0
  2 28  1  1        0
  4 29  1  6        0
  5 26  1  1        0
 20 30  1  0        0
 30 31  2  0        0
 30 32  1  0        0
 32 33  1  0        0
 32 34  1  0        0
M  END
>  <Reference Substance (en)>
Dehydrotumulosic acid

>  <Product number>
83837

>  <CAS number>
6754-16-1

>  <Molecular formula>
C31H48O4

>  <Molecular weight>
484.71

>  <Class>
Isoprenoids

>  <Occurrence>
Poria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83837

>  <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC=C3C2=CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@]4([H])[C@@H](CCC(C(C)C)=C)C(O)=O

$$$$
C41H66O13
  cdxl220010282517572D

 60 67  0  0  1  0  0  0  0  0999 V2000
   -3.1858   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    0.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    2.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -1.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582   -0.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292   -2.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  8  7  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
 10 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
  2 22  1  1        0
  3 23  1  6        0
  4 24  1  6        0
 10 25  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 28 19  1  0        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 28  1  0        0
 32 33  1  6        0
 31 34  1  6        0
  1 35  1  1        0
 11 36  1  1        0
 16 37  1  1        0
  9 38  1  0        0
  9 39  1  0        0
 18 26  1  1        0
 18 40  1  0        0
 40 41  1  0        0
 27 41  1  6        0
 32 42  1  1        0
 34 43  2  0        0
 43 44  1  0        0
 43 45  1  0        0
 28 46  1  6        0
 19 47  1  1        0
 17 48  1  6        0
 22 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 51 55  1  1        0
 53 56  1  1        0
 52 57  1  6        0
 54 58  1  6        0
 55 59  1  0        0
 49 60  1  6        0
M  END
>  <Reference Substance (en)>
Bacopaside V

>  <Product number>
83838

>  <CAS number>
620592-16-7

>  <Molecular formula>
C41H66O13

>  <Molecular weight>
766.95

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83838

>  <SMILES>
O[C@@H]1[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO[C@@]1([H])O[C@@H]3C(C)(C)[C@@](CC[C@]4(C)[C@]5([H])CC[C@@]6([H])[C@@]4(CO7)C[C@@]87[C@]6([H])[C@@](C)(O)[C@H](C=C(C)C)CO8)([H])
[C@]5(C)CC3

$$$$
C30H46O3
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8521   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  2 19  2  0        0
 17 20  1  6        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 17  1  0        0
 23 24  1  6        0
 24 25  2  0        0
 24 26  1  0        0
 14 27  1  6        0
  9 28  1  6        0
  6 29  1  6        0
  3 30  1  0        0
  3 31  1  0        0
  5 32  1  1        0
 10 33  1  1        0
 13 34  1  1        0
M  END
>  <Reference Substance (en)>
Betulonic acid

>  <Product number>
83839

>  <CAS number>
4481-62-3

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.68

>  <Synonyms>
Liquidambaric acid; Liquidambronic acid; 3-Oxobetulinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Betula sp.
Eucalyptus sp.
Flueggea sp.
Liquidambar sp.
Platanus sp.
Viscum sp.
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83839

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]([C@]45[H])([H])[C@@]3(C)CC[C@]4(CC[C@H]5C(C)=C)C(O)=O)([H])C1(C)C

$$$$
C31H20O10
  cdxl220010282517572D

 41 46  0  0  0  0  0  0  0  0999 V2000
   -3.9296    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0        0
 14 40  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 15 17  1  0        0
 17 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 17  1  0        0
 23 24  1  0        0
 10 25  2  0        0
  6 26  1  0        0
  2 27  1  0        0
 19 18  1  0        0
 18 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 20  1  0        0
 21 31  1  0        0
 30 32  2  0        0
 28 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 36 39  1  0        0
M  END
>  <Reference Substance (en)>
Bilobetin

>  <Product number>
83840

>  <CAS number>
521-32-4

>  <Molecular formula>
C31H20O10

>  <Molecular weight>
552.48

>  <Synonyms>
4'-O-Methylamentoflavone; 4',5,5'',7,7''-Pentahydroxy 4'''-methoxy 3''',8-biflavone

>  <Class>
Flavonoids

>  <Occurrence>
Ginkgo sp.
Juniperus sp.
Taxus sp.
Thuja sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83840

>  <SMILES>
OC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=CC2=O)=C1C4=CC(C5=CC(C6=C(O)C=C(O)C=C6O5)=O)=CC=C4OC

$$$$
C13H8O8
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.5057   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    1.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    1.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 11 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  6  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
 10 14  1  0        0
  9 15  1  0        0
  8 16  1  0        0
 13 17  2  0        0
  4 18  2  0        0
M  END
>  <Reference Substance (en)>
Brevifolincarboxylic acid

>  <Product number>
83841

>  <CAS number>
18490-95-4

>  <Molecular formula>
C13H8O8

>  <Molecular weight>
292.20

>  <Class>
Tannins

>  <Occurrence>
Phyllanthus sp.
Punica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83841

>  <SMILES>
OC1=C(O)C(O)=CC2=C1C(C(CC3=O)C(O)=O)=C3OC2=O

$$$$
C17H17NO3
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  1 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
N-trans-p-Coumaroyltyramine

>  <Product number>
83842

>  <CAS number>
36417-86-4

>  <Molecular formula>
C17H17NO3

>  <Molecular weight>
283.32

>  <Synonyms>
Paprazine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.
Dendrobium sp.
Humulus sp.
Liriope sp.
Litsea sp.
Phellodendron sp.
Piper sp.
Polygonatum sp.
Polygonum sp.
Reineckia sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83842

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)NCCC2=CC=C(O)C=C2

$$$$
C13H12O8
  cdxl220010282517572D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -3.2150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0        0
 16 18  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 13 16  1  0        0
 12 19  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  6        0
  2 15  1  0        0
M  END
>  <Reference Substance (en)>
trans-Coutaric acid

>  <Product number>
83843

>  <CAS number>
27174-07-8

>  <Molecular formula>
C13H12O8

>  <Molecular weight>
296.23

>  <Synonyms>
trans-p-Coumaroyltartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Adiantum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83843

>  <SMILES>
O=C(O[C@H]([C@@H](O)C(O)=O)C(O)=O)/C=C/C1=CC=C(O)C=C1

$$$$
C20H22O4
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.9275    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    1.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 15 21  1  0        0
  6 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  7 10  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  2 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
M  END
>  <Reference Substance (en)>
Dehydrodiisoeugenol

>  <Product number>
83844

>  <CAS number>
2680-81-1

>  <Molecular formula>
C20H22O4

>  <Molecular weight>
326.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Myristica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83844

>  <SMILES>
CC1C2=CC(/C=C/C)=CC(OC)=C2OC1C3=CC=C(O)C(OC)=C3

$$$$
C33H50O5
  cdxl220010282517572D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -2.8882   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905   -1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -0.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -0.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -1.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    1.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0        0
 38 40  1  0        0
 18 38  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
  3 21  1  0        0
  3 22  1  0        0
 12 23  1  1        0
 17 24  1  6        0
 16 25  1  6        0
 11 27  1  6        0
  2 28  1  1        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
  4 32  1  6        0
  5 26  1  1        0
 20 33  1  0        0
 33 34  2  0        0
 33 35  1  0        0
 35 36  1  0        0
 35 37  1  0        0
M  END
>  <Reference Substance (en)>
9-Dehydropachymic acid

>  <Product number>
83845

>  <CAS number>
77012-31-8

>  <Molecular formula>
C33H50O5

>  <Molecular weight>
526.75

>  <Class>
Isoprenoids

>  <Occurrence>
Poria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83845

>  <SMILES>
CC1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC=C3C2=CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@]4([H])[C@@H](CCC(C(C)C)=C)C(O)=O

$$$$
C34H42O19
  cdxl220010282517572D

 53 56  0  0  1  0  0  0  0  0999 V2000
    0.7265    0.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -1.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    1.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    2.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    1.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    1.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    3.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0204   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6849   -2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    1.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238    2.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -1.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -3.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  1  0        0
 48 49  1  0        0
 50 51  1  0        0
 52 53  1  0        0
 18 46  1  0        0
 16 48  1  0        0
 39 50  1  0        0
 41 52  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  6        0
  4  8  1  6        0
  7  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
  5 21  1  1        0
  3 22  1  1        0
  2 23  1  1        0
 24 23  1  1        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
 28 29  1  1        0
 29 30  1  0        0
 30 31  2  0        0
 30 32  1  0        0
 32 33  2  0        0
 26 34  1  1        0
 34 35  1  0        0
 27 36  1  6        0
 33 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 41  1  0        0
 41 42  2  0        0
 42 37  1  0        0
 40 43  1  0        0
 24 44  1  0        0
 44 45  1  0        0
M  END
>  <Reference Substance (en)>
3',6-Disinapoylsucrose

>  <Product number>
83846

>  <CAS number>
139891-98-8

>  <Molecular formula>
C34H42O19

>  <Molecular weight>
754.69

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83846

>  <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(/C=C/C3=CC(OC)=C(O)C(OC)=C3)=O)O[C@H](COC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)[C@H]1O

$$$$
C16H14O4
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 15 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
 13 16  1  0        0
  7 17  2  0        0
  2 18  1  0        0
M  END
>  <Reference Substance (en)>
Echinatin (flavonoid)

>  <Product number>
83847

>  <CAS number>
34221-41-5

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.28

>  <Synonyms>
4,4'-Dihydroxy 2-methoxychalcone; Retrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83847

>  <SMILES>
OC(C=C1OC)=CC=C1/C=C/C(C2=CC=C(O)C=C2)=O

$$$$
C30H48O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 17 35  1  1        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
  3 24  1  0        0
 21 25  1  0        0
 21 26  1  0        0
  5 27  1  1        0
  9 28  1  1        0
 18 29  1  1        0
 10 30  1  6        0
  4 31  1  6        0
 16 32  1  6        0
  2 33  1  1        0
 11 34  1  6        0
M  END
>  <Reference Substance (en)>
Echinocystic acid

>  <Product number>
83848

>  <CAS number>
510-30-5

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.70

>  <Class>
Isoprenoids

>  <Occurrence>
Acacia sp.
Chenopodium sp.
Eclipta sp.
Grindelia sp.
Helianthus sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83848

>  <SMILES>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)C[C@@H](O)[C@@]5([C@@]4([H])CC(C)(C)CC5)C(O)=O

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 10 15  2  0        0
  7 16  2  0        0
  6 17  1  0        0
  2 18  1  0        0
 12 19  1  0        0
 14 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 25 29  1  6        0
 23 30  1  6        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Emodin 8-glucoside

>  <Product number>
83849

>  <CAS number>
23313-21-5

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Anthraglycoside B; 1,3,8-Trihydroxy 6-methyl 9,10-anthraquinone 8-glucoside

>  <Class>
Quinones

>  <Occurrence>
Fagopyrum sp.
Fallopia sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83849

>  <SMILES>
O=C1C2=C(C=C(O)C=C2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C4=CC(C)=CC(O)=C41)=O

$$$$
C24H32O4
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -3.1798    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -1.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -2.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    0.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 12 11  1  1        0
  9 11  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 18  1  0        0
 13 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 16 25  1  0        0
 13 26  1  6        0
 16 26  1  6        0
 17 27  1  6        0
 21 28  1  6        0
 15 29  1  6        0
 18 30  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Englerin B

>  <Product number>
83850

>  <CAS number>
1094250-13-1

>  <Molecular formula>
C24H32O4

>  <Molecular weight>
384.51

>  <Synonyms>
Desglycoloylenglerin A

>  <Class>
Isoprenoids

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83850

>  <SMILES>
O=C(O[C@@H]1[C@@](C(C)C)(O2)C[C@@H](O)[C@]2(C)[C@@]3([H])[C@@]1([H])[C@H](C)CC3)/C=C/C4=CC=CC=C4

$$$$
C22H26O6
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -0.4014   -1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 29 30  1  0        0
 14 23  1  0        0
 15 25  1  0        0
 19 27  1  0        0
 20 29  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  3 11  1  6        0
  6 12  1  6        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
 12 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 12  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Eudesmin

>  <Product number>
83851

>  <CAS number>
29106-36-3

>  <Molecular formula>
C22H26O6

>  <Molecular weight>
386.44

>  <Synonyms>
O,O-Dimethylpinoresinol; (+)-Pinoresinol dimethyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Haplophyllum sp.
Liriodendron sp.
Magnolia sp.
Virola sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83851

>  <SMILES>
[H][C@]12[C@]([C@@H](C3=CC(OC)=C(C=C3)OC)OC2)([H])CO[C@@H]1C4=CC(OC)=C(C=C4)OC

$$$$
C14H14O9
  cdxl220010282517572D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 21 22  2  0        0
 21 23  1  0        0
  1 16  1  0        0
 14 18  1  0        0
 13 21  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  6        0
M  END
>  <Reference Substance (en)>
trans-Fertaric acid

>  <Product number>
83852

>  <CAS number>
74282-22-7

>  <Molecular formula>
C14H14O9

>  <Molecular weight>
326.26

>  <Synonyms>
trans-Feruloyl tartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Echinacea sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83852

>  <SMILES>
OC(C=CC(/C=C/C(O[C@H]([C@@H](O)C(O)=O)C(O)=O)=O)=C1)=C1OC

$$$$
C38H40O18
  cdxl220010282517572D

 57 62  0  0  1  0  0  0  0  0999 V2000
    2.9092   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -1.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    1.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    3.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    2.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    4.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -2.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -3.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -1.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    2.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249    1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778    1.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -4.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    2.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963    2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  1  0        0
 56 57  1  0        0
  1 54  1  0        0
 48 56  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11  5  1  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  8 18  2  0        0
 15 19  1  0        0
 20  2  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 23 27  1  1        0
 24 28  1  6        0
 22 29  1  6        0
 26 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 30 36  1  6        0
 35 37  1  6        0
 33 38  1  6        0
 34 39  1  1        0
 32 40  1  1        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  2  0        0
 42 44  1  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 50  1  0        0
 50 51  2  0        0
 51 46  1  0        0
 49 52  1  0        0
 28 53  1  0        0
M  END
>  <Reference Substance (en)>
6'''-Feruloylspinosin

>  <Product number>
83853

>  <CAS number>
319480-84-7

>  <Molecular formula>
C38H40O18

>  <Molecular weight>
784.71

>  <Synonyms>
Spinosin B

>  <Class>
Flavonoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83853

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1[C@H]4[C@H](O[C@]5([H])O[C@H](COC(/C=C/C6=CC(OC)=C(O)C=C6)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C17H16O5
  cdxl220010282517572D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
  2 19  1  0        0
  4 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  6 10  1  0        0
  7 11  2  0        0
  9 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Flavokawain C

>  <Product number>
83854

>  <CAS number>
37308-75-1

>  <Molecular formula>
C17H16O5

>  <Molecular weight>
300.31

>  <Synonyms>
2',4-Dihydroxy 4',6'-dimethoxy trans-chalcone; Flavokavain C; Flavokavin C; 4-Hydroxyflavokawain B

>  <Class>
Flavonoids

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83854

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C(OC)=CC(OC)=C1

$$$$
C30H30O8
  cdxl220010282517572D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  3 11  1  0        0
 11 12  2  0        0
  2 13  1  0        0
  1 14  1  0        0
  6 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
  9 18  1  0        0
  7 19  1  0        0
  8 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 23 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 25 30  1  0        0
 21 31  1  0        0
 29 32  1  0        0
 28 33  1  0        0
 27 34  1  0        0
 26 35  1  0        0
 35 36  1  0        0
 35 37  1  0        0
 32 38  2  0        0
 32 39  1  0        0
 11 40  1  0        0
M  END
>  <Reference Substance (en)>
Gossypol

>  <Product number>
83856

>  <CAS number>
303-45-7

>  <Molecular formula>
C30H30O8

>  <Molecular weight>
518.55

>  <Class>
Isoprenoids

>  <Occurrence>
Gossypium sp.
Thespesia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83856

>  <SMILES>
O=CC1=C(C(O)=C(C2=C(C)C=C(C(C(C)C)=C(O)C(O)=C3C=O)C3=C2O)C(C)=C4)C4=C(C(C)C)C(O)=C1O

$$$$
C15H10O7
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  1 12  1  0        0
  6 13  1  0        0
  9 14  1  0        0
  7 15  2  0        0
  8 16  1  0        0
 14 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 14  1  0        0
 19 22  1  0        0
M  END
>  <Reference Substance (en)>
Herbacetin

>  <Product number>
83857

>  <CAS number>
527-95-7

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
8-Hydroxykaempferol; Isoarticulatidin; 3,4',5,7,8-Pentahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Calluna sp.
Equisetum sp.
Primula sp.
Prunus sp.
Rhodiola sp.
Sedum sp.
Thespesia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83857

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=C(O)C(O)=C1

$$$$
C10H10O5
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
 13 14  2  0        0
 13 15  1  0        0
  1 11  1  0        0
  7 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  5  1  0        0
  3  9  1  0        0
  2 10  1  0        0
M  END
>  <Reference Substance (en)>
trans-5-Hydroxyferulic acid

>  <Product number>
83858

>  <CAS number>
110642-42-7

>  <Molecular formula>
C10H10O5

>  <Molecular weight>
210.18

>  <Class>
Phenylpropanes

>  <Occurrence>
Brassica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83858

>  <SMILES>
OC1=CC(/C=C/C(O)=O)=CC(OC)=C1O

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.1413   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -2.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -3.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -1.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  7 13  2  0        0
 14 12  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 17 20  1  6        0
 16 21  1  1        0
 20 22  1  0        0
 15 23  1  6        0
  8 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 28 30  1  0        0
 27 31  1  0        0
 19  6  1  6        0
M  END
>  <Reference Substance (en)>
3'-Hydroxypuerarin

>  <Product number>
83859

>  <CAS number>
117060-54-5

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
3',4',7-Trihydroxyisoflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83859

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C(O)=C2)=CO3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O

$$$$
C20H34O2
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -0.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
  6 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
  9 18  1  0        0
 11 19  1  0        0
  3 20  1  0        0
  4 21  1  1        0
  6 22  1  6        0
  3 22  1  6        0
M  END
>  <Reference Substance (en)>
Incensole

>  <Product number>
83860

>  <CAS number>
22419-74-5

>  <Molecular formula>
C20H34O2

>  <Molecular weight>
306.48

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83860

>  <SMILES>
CC(C)[C@@]1(O2)C/C=C(C)\CC/C=C(C)\CC[C@H](O)[C@@]2(C)CC1

$$$$
C22H36O3
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
  6 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
  9 18  1  0        0
 11 19  1  0        0
  3 20  1  0        0
  4 21  1  1        0
  6 22  1  6        0
  3 22  1  6        0
 21 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
M  END
>  <Reference Substance (en)>
Incensole acetate

>  <Product number>
83861

>  <CAS number>
34701-53-6

>  <Molecular formula>
C22H36O3

>  <Molecular weight>
348.52

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83861

>  <SMILES>
CC(C)[C@@]1(O2)C/C=C(C)\CC/C=C(C)\CC[C@H](OC(C)=O)[C@@]2(C)CC1

$$$$
C55H86O24
  cdxl220010282517572D

 85 92  0  0  1  0  0  0  0  0999 V2000
   -4.2868   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 20 23  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 27 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 37  1  1        0
 31 38  1  1        0
 26 39  1  1        0
 32 40  1  1        0
 34 41  1  1        0
 35 42  1  6        0
 33 43  1  6        0
 29 44  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 46 51  1  1        0
 48 52  1  1        0
 45 53  1  1        0
 49 54  1  6        0
 47 55  1  6        0
 54 56  1  0        0
  1 57  1  0        0
  1 58  1  0        0
  2 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 60 62  2  0        0
 61 63  1  0        0
 61 64  2  0        0
  3 65  1  1        0
  7 66  1  1        0
  9 67  1  1        0
 12 68  1  1        0
 17 69  1  1        0
 19 70  1  1        0
 19 71  1  0        0
 71 72  1  0        0
  4 73  1  6        0
 73 74  1  0        0
  5 75  1  6        0
 11 76  1  6        0
 18 77  1  6        0
 39 78  2  0        0
 39 79  1  0        0
 42 80  1  0        0
 24 81  1  6        0
 74 82  1  0        0
 82 83  1  0        0
 82 84  2  0        0
 64 85  1  0        0
M  END
>  <Reference Substance (en)>
Isoescin IA

>  <Product number>
83862

>  <CAS number>
219944-39-5

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin C; Escin IVa

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83862

>  <SMILES>
O[C@H]([C@H]1O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](C(O)=O)O[C@@]1([H])O[C@@H]4[C@](C)(CO)[C@]5([H])CC[C@@]6(C)[C@]7(C)C[C@@H]
(O)[C@@]8(COC(C)=O)[C@@H](O)[C@H](OC(/C(C)=C/C)=O)C(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C55H86O24
  cdxl220010282517572D

 85 92  0  0  1  0  0  0  0  0999 V2000
   -4.2868   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 20 23  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 27 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 37  1  1        0
 31 38  1  1        0
 26 39  1  1        0
 32 40  1  1        0
 34 41  1  1        0
 35 42  1  6        0
 33 43  1  6        0
 29 44  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 46 51  1  1        0
 48 52  1  1        0
 45 53  1  1        0
 49 54  1  6        0
 47 55  1  6        0
 54 56  1  0        0
  1 57  1  0        0
  1 58  1  0        0
  2 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 60 62  2  0        0
 61 63  1  0        0
 61 64  2  0        0
  3 65  1  1        0
  7 66  1  1        0
  9 67  1  1        0
 12 68  1  1        0
 17 69  1  1        0
 19 70  1  1        0
 19 71  1  0        0
 71 72  1  0        0
  4 73  1  6        0
 73 74  1  0        0
  5 75  1  6        0
 11 76  1  6        0
 18 77  1  6        0
 39 78  2  0        0
 39 79  1  0        0
 42 80  1  0        0
 24 81  1  6        0
 74 82  1  0        0
 82 83  1  0        0
 82 84  2  0        0
 64 85  1  0        0
M  END
>  <Reference Substance (en)>
Isoescin IB

>  <Product number>
83863

>  <CAS number>
219944-46-4

>  <Molecular formula>
C55H86O24

>  <Molecular weight>
1131.26

>  <Synonyms>
Aescin D; Escin IVb

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83863

>  <SMILES>
O[C@H]([C@H]1O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](C(O)=O)O[C@@]1([H])O[C@@H]4[C@](C)(CO)[C@]5([H])CC[C@@]6(C)[C@]7(C)C[C@@H]
(O)[C@@]8(COC(C)=O)[C@@H](O)[C@H](OC(/C(C)=C/C)=O)C(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -3.3224    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -1.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  8 12  1  0        0
  1 13  1  0        0
  3 14  1  0        0
 15 12  1  6        0
 11 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 11  1  0        0
 18 21  1  0        0
  7 22  2  0        0
 15 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 15  1  0        0
 26 28  1  1        0
 24 29  1  1        0
 23 30  1  1        0
 25 31  1  6        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-rhamnoside

>  <Product number>
83864

>  <CAS number>
482-39-3

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Afzelin; Afzeloside; Kaempferin; 3,4',5,7-Tetrahydroxyflavone 3-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Afzelia sp.
Arbutus sp.
Casuarina sp.
Cissus sp.
Euphorbia sp.
Hamamelis sp.
Solidago sp.
Thuja sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83864

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C(C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C18H12O4
  cdxl220010282517572D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.7942   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  8 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  1 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  2  1  0        0
 11 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 11  1  0        0
M  END
>  <Reference Substance (en)>
Karanjin

>  <Product number>
83865

>  <CAS number>
521-88-0

>  <Molecular formula>
C18H12O4

>  <Molecular weight>
292.29

>  <Class>
Flavonoids

>  <Occurrence>
Milletia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83865

>  <SMILES>
O=C(C(OC)=C(C1=CC=CC=C1)O2)C3=C2C(C=CO4)=C4C=C3

$$$$
C21H28N4O6
  cdxl220010282517572D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -6.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
  1 28  1  0        0
  2 29  1  0        0
 24 30  1  0        0
 25 31  1  0        0
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1  12
M  SDI   1  4   -2.2539    0.6187   -2.2539    1.0312
M  SDI   1  4   -0.6039    1.0312   -0.6039    0.6187
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2  1  14
M  SDI   2  4   -0.8250    0.6187   -0.8250    1.0312
M  SDI   2  4    0.8250    1.0312    0.8250    0.6187
M  STY  1   3 GEN
M  SLB  1   3   3
M  SAL   3  1  16
M  SDI   3  4    0.6039    0.6187    0.6039    1.0312
M  SDI   3  4    2.2539    1.0312    2.2539    0.6187
M  END
>  <Reference Substance (en)>
Kukoamine A

>  <Product number>
83866

>  <CAS number>
75288-96-9

>  <Molecular formula>
C28H42N4O6

>  <Molecular weight>
530.66

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lycium sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83866

>  <SMILES>
O=C(NCNCNCNC(CCC1=CC(O)=C(O)C=C1)=O)CCC2=CC(O)=C(O)C=C2

$$$$
C21H28N4O6
  cdxl220010282517572D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -5.7156    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 11 15  1  0        0
 14 16  1  0        0
  1 17  1  0        0
  2 18  1  0        0
 16 19  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 26 29  1  0        0
 25 30  1  0        0
 15 31  1  0        0
M  STY  1   1 GEN
M  SLB  1   1   1
M  SAL   1  1  14
M  SDI   1  4   -0.1105    0.6187   -0.1105    1.0312
M  SDI   1  4    1.5395    1.0312    1.5395    0.6187
M  STY  1   2 GEN
M  SLB  1   2   2
M  SAL   2  1  12
M  SDI   2  4   -1.5395    0.6187   -1.5395    1.0312
M  SDI   2  4    0.1105    1.0312    0.1105    0.6187
M  STY  1   3 GEN
M  SLB  1   3   3
M  SAL   3  5   2   3   4  15  18
M  SDI   3  4   -7.2550   -1.0312   -7.2550   -0.2062
M  SDI   3  4   -0.6039   -0.2062   -0.6039   -1.0312
M  END
>  <Reference Substance (en)>
Kukoamine B

>  <Product number>
83867

>  <CAS number>
164991-67-7

>  <Molecular formula>
C28H42N4O6

>  <Molecular weight>
530.66

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lycium sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83867

>  <SMILES>
O=C(N(CN)CNCNC(CCC1=CC(O)=C(O)C=C1)=O)CCC2=CC(O)=C(O)C=C2

$$$$
C17H14O8
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  6 22  1  0        0
 19 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  3 12  1  0        0
  7 13  2  0        0
  8 14  1  0        0
  9 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
M  END
>  <Reference Substance (en)>
Limocitrin

>  <Product number>
83868

>  <CAS number>
489-33-8

>  <Molecular formula>
C17H14O8

>  <Molecular weight>
346.29

>  <Synonyms>
Gossypetin 3',8-dimethyl ether; 8-Methoxyisorhamnetin; Sedoflorigenin; 3,4',5,7-Tetrahydroxy 3',8-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Dryas sp.
Erica sp.
Primula sp.
Sedum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83868

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(O)C(OC)=C2)O3)=O)C3=C1OC

$$$$
C44H70O17
  cdxl220010282517572D

 69 77  0  0  1  0  0  0  0  0999 V2000
   -5.6006    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    1.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    1.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    0.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    2.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    0.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    1.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    1.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    2.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  8  7  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
 10 14  1  0        0
 15 14  1  1        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 20  1  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
 25 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 30 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 31  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
  9 40  1  6        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 41  1  0        0
 42 47  1  1        0
 44 48  1  1        0
 43 49  1  6        0
 45 50  1  6        0
  1 51  1  6        0
  3 52  1  6        0
  4 53  1  6        0
 10 54  1  6        0
 24 55  1  6        0
 25 56  1  6        0
 31 57  1  6        0
 30 58  1  6        0
 34 59  1  6        0
 33 35  1  6        0
 33 39  1  1        0
 26 60  1  1        0
 20 61  1  1        0
 23 62  1  1        0
 17 63  1  1        0
 41 64  1  1        0
  2 65  1  1        0
 50 66  1  0        0
 13 67  1  1        0
 12 68  1  1        0
 37 69  1  1        0
M  END
>  <Reference Substance (en)>
Liriope muscari Saponin C

>  <Product number>
83869

>  <CAS number>
130551-41-6

>  <Molecular formula>
C44H70O17

>  <Molecular weight>
871.02

>  <Class>
Isoprenoids

>  <Occurrence>
Liriope sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83869

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@]1([H])O[C@@H]([C@@](O[C@@H]2C[C@H](O)CC3=CC[C@]([C@@](C[C@@]4([H])[C@]5([H])[C@H](C)[C@]6(OC[C@H](C)CC6)O4)([H])[C@]5(C)CC7)([H])[C@@]7([H])[C@]32C)([H])O[C@H]
(C)[C@@H]8O)[C@H]8O[C@@]9([H])[C@H](O)[C@@H](O)[C@H](O)CO9

$$$$
C17H18O4
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 17 18  1  0        0
 15 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  7 11  2  0        0
  2 12  1  0        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
M  END
>  <Reference Substance (en)>
Loureirin A

>  <Product number>
83870

>  <CAS number>
119425-89-7

>  <Molecular formula>
C17H18O4

>  <Molecular weight>
286.32

>  <Synonyms>
4'-Hydroxy 2,4-dimethoxydihydrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Daemonorops sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83870

>  <SMILES>
O=C(CCC1=CC=C(C=C1OC)OC)C2=CC=C(O)C=C2

$$$$
C26H28O14
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -3.9296    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  4 10  1  0        0
 10 11  1  0        0
  8 11  2  0        0
 10 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  8  1  0        0
 13 17  1  0        0
 14 18  1  0        0
 18 19  1  0        0
 15 20  1  0        0
 21 20  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 26 27  1  6        0
 25 28  1  1        0
 23 29  1  1        0
 24 30  1  6        0
 29 31  1  0        0
 32 31  1  6        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 33 38  1  1        0
 35 39  1  1        0
 34 40  1  6        0
M  END
>  <Reference Substance (en)>
Lucidin 3-primeveroside

>  <Product number>
83871

>  <CAS number>
29706-59-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.49

>  <Synonyms>
Ophiohayatone B

>  <Class>
Quinones

>  <Occurrence>
Galium sp.
Morinda sp.
Ophiorrhiza sp.
Rubia sp.
Xanthophytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83871

>  <SMILES>
O=C(C1=C2C(O)=C(CO)C(O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@H]3O)=C1)C5=CC=CC=C5C2=O

$$$$
C59H96O27
  cdxl220010282517572D

 92101  0  0  1  0  0  0  0  0999 V2000
   -4.5866   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    4.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    3.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945    3.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    4.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    3.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090    4.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    3.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    5.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    3.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    4.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    5.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090    2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    5.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    1.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -4.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -4.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -4.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441   -3.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729   -3.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656   -1.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656   -0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801   -0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    0.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656    1.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -0.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5886   -4.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5886   -2.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -5.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0090    0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
 20 23  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 29 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 39 44  1  1        0
 41 45  1  1        0
 38 46  1  1        0
 35 47  1  1        0
 32 48  1  1        0
 31 49  1  1        0
 34 50  1  6        0
 42 51  1  6        0
 40 52  1  6        0
 51 53  1  0        0
 28 54  1  1        0
 27 55  1  1        0
 24 56  1  6        0
 19 57  1  0        0
 57 58  1  0        0
 12 59  1  1        0
 17 60  1  1        0
  9 61  1  1        0
  5 62  1  6        0
  4 63  1  6        0
 11 64  1  6        0
 18 65  1  6        0
 19 66  1  6        0
  1 67  1  0        0
  1 68  1  0        0
 63 69  2  0        0
 63 70  1  0        0
 71 70  1  1        0
 71 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 71  1  0        0
 73 77  1  1        0
 77 78  1  0        0
 79 78  1  6        0
 79 80  1  0        0
 80 81  1  0        0
 81 82  1  0        0
 82 83  1  0        0
 83 84  1  0        0
 84 79  1  0        0
 81 85  1  6        0
 83 86  1  6        0
 82 87  1  1        0
 80 88  1  1        0
 75 89  1  1        0
 74 90  1  6        0
 76 91  1  6        0
 86 92  1  0        0
M  END
>  <Reference Substance (en)>
Macranthoidin A

>  <Product number>
83872

>  <CAS number>
140360-29-8

>  <Molecular formula>
C59H96O27

>  <Molecular weight>
1237.38

>  <Synonyms>
Giganteaside J; Giganteoside J

>  <Class>
Isoprenoids

>  <Occurrence>
Dipsacus sp.
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83872

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@]1([H])O[C@H]([C@@H](O)[C@H](C)O2)[C@@H](O)[C@]2([H])O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@]3([H])O[C@@H]4[C@](CO)(C)[C@]5([H])CC[C@@]6(C)[C@]7(C)CC[C@@]8(C(O[C@@H]9O
[C@H](CO[C@H]%10[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)[C@@H](O)[C@H](O)[C@H]9O)=O)CCC(C)(C)C[C@@]8([H])C7=CC[C@]6([H])[C@@]5(C)CC4

$$$$
C23H26O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -3.7196   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -0.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    1.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -1.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341    0.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
  6 32  1  0        0
  1 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 12 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 15 18  1  0        0
 19 18  1  1        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 24 25  1  6        0
 22 26  1  6        0
 23 27  1  1        0
 21 28  1  1        0
 28 29  1  0        0
  8 30  1  6        0
  7 31  1  6        0
M  END
>  <Reference Substance (en)>
9-O-Methylnissolin 3-O-glucoside

>  <Product number>
83873

>  <CAS number>
94367-42-7

>  <Molecular formula>
C23H26O10

>  <Molecular weight>
462.45

>  <Synonyms>
9,10-Dimethoxypterocarpan 3-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83873

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(C=C2)=CC3=C2[C@@](O4)([H])[C@](CO3)([H])C(C4=C5OC)=CC=C5OC

$$$$
C19H16O6
  cdxl220010282517572D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -3.1354    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 10 21  2  0        0
  6 22  1  0        0
  1 23  1  0        0
  2 24  1  0        0
  3 25  1  0        0
M  END
>  <Reference Substance (en)>
Methylophiopogonone A

>  <Product number>
83874

>  <CAS number>
74805-90-6

>  <Molecular formula>
C19H16O6

>  <Molecular weight>
340.33

>  <Class>
Phenylpropanes

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83874

>  <SMILES>
O=C1C(CC2=CC=C(OCO3)C3=C2)=COC4=C(C)C(O)=C(C)C(O)=C41

$$$$
C48H82O19
  cdxl220010282517572D

 71 77  0  0  1  0  0  0  0  0999 V2000
   -3.4073    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    1.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    3.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    1.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -3.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -2.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    3.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    1.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796   -0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -1.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  5 15  1  6        0
  3 16  1  0        0
  3 17  1  0        0
  2 18  1  1        0
 18 19  1  0        0
 10 20  1  1        0
  9 21  1  1        0
 11 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 12  1  0        0
 11 25  1  6        0
 12 26  1  1        0
 14 27  1  6        0
 24 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 28 33  1  6        0
 24 34  1  6        0
 31 35  1  6        0
 35 36  1  0        0
 35 37  1  0        0
 35 38  1  0        0
 32 39  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 40 45  1  1        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 43 52  1  6        0
 41 53  1  6        0
 49 54  1  6        0
 50 55  1  1        0
 48 56  1  1        0
 51 57  1  6        0
 52 58  1  0        0
 56 59  1  0        0
 42 60  1  1        0
 19 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 19  1  0        0
 64 66  1  1        0
 62 67  1  1        0
 63 68  1  6        0
 65 69  1  6        0
 67 70  1  0        0
 19 71  1  6        0
M  END
>  <Reference Substance (en)>
Mogroside III-E

>  <Product number>
83875

>  <CAS number>
88901-37-5

>  <Molecular formula>
C48H82O19

>  <Molecular weight>
963.15

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83875

>  <SMILES>
[H][C@@]12C(C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)=CC[C@]4([H])[C@@]1(C)[C@H](O)C[C@@]5(C)[C@@]4(C)CC[C@]5([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@H]6[C@H](OC7O[C@H](CO)[C@@H](O)[C@
H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H](CO)O6

$$$$
C33H36O8
  cdxl220010282517572D

 43 48  0  0  1  0  0  0  0  0999 V2000
   -2.0984   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    1.2135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  4 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 14  5  1  0        0
 12 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
  8 19  1  0        0
  8 20  1  0        0
  6 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
  3 26  1  0        0
 11 27  2  0        0
 16 28  1  0        0
 13 14  1  6        0
 18 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  1  0        0
 30 33  1  0        0
 33 13  1  0        0
 33 34  1  0        0
 18 35  1  6        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 37 39  1  0        0
 39 40  2  0        0
 39 41  1  0        0
 17 42  2  0        0
 33 43  1  1        0
 16 43  1  1        0
M  END
>  <Reference Substance (en)>
Morellic acid

>  <Product number>
83876

>  <CAS number>
5304-71-2

>  <Molecular formula>
C33H36O8

>  <Molecular weight>
560.63

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83876

>  <SMILES>
CC(C=C1)(C)OC2=C1C(O)=C(C(C([C@@]34[C@@]5(C/C=C(C(O)=O)/C)OC(C)([C@@]4(C6)[H])C)=C[C@@]6([H])C5=O)=O)C(O3)=C2CC=C(C)C

$$$$
C15H12O5
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
  5 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Naringenin chalcone

>  <Product number>
83877

>  <CAS number>
25515-46-2

>  <Molecular formula>
C15H12O5

>  <Molecular weight>
272.25

>  <Synonyms>
Chalconaringenin; Chalcononaringenin; Isosalipurpol; trans-2',4,4',6'-Tetrahydroxychalcone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83877

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C(O)=CC(O)=C1

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 11 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  3 15  1  0        0
 10 16  2  0        0
  7 17  2  0        0
 13 18  1  0        0
 12 19  1  0        0
M  END
>  <Reference Substance (en)>
Obtusifolin

>  <Product number>
83880

>  <CAS number>
477-85-0

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.26

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Gnaphalium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83880

>  <SMILES>
OC1=C(C(C(C(OC)=C(O)C(C)=C2)=C2C3=O)=O)C3=CC=C1

$$$$
C17H20O6
  cdxl220010282517572D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -3.2150    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 16 17  2  0        0
 17 14  1  0        0
 14 15  1  1        0
 17 18  1  0        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 16 22  1  0        0
 20 23  1  0        0
 18 24  1  0        0
  1 25  1  0        0
M  END
>  <Reference Substance (en)>
Oleacein

>  <Product number>
83881

>  <CAS number>
149183-75-5

>  <Molecular formula>
C17H20O6

>  <Molecular weight>
320.34

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83881

>  <SMILES>
OC1=C(O)C=C(CCOC(C[C@H](CC=O)/C(C=O)=C\C)=O)C=C1

$$$$
C17H20O5
  cdxl220010282517572D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -3.2150    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -0.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 16 17  2  0        0
 17 14  1  0        0
 14 15  1  1        0
 17 18  1  0        0
 18 19  2  0        0
 15 20  1  0        0
 20 21  2  0        0
 16 22  1  0        0
 20 23  1  0        0
 18 24  1  0        0
M  END
>  <Reference Substance (en)>
Oleocanthal

>  <Product number>
83882

>  <CAS number>
289030-99-5

>  <Molecular formula>
C17H20O5

>  <Molecular weight>
304.34

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83882

>  <SMILES>
OC1=CC=C(CCOC(C[C@H](CC=O)/C(C=O)=C\C)=O)C=C1

$$$$
C20H24O7
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -3.0021    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   -1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -0.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    0.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
 19 24  1  0        0
  6 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  4  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
  8 12  1  6        0
 12 13  1  0        0
  9 14  1  6        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
  1 22  1  0        0
  9 23  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Olivil

>  <Product number>
83883

>  <CAS number>
2955-23-9

>  <Molecular formula>
C20H24O7

>  <Molecular weight>
376.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Carissa sp.
Eupatorium sp.
Fraxinus sp.
Olea sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83883

>  <SMILES>
OC[C@@H]([C@](CC1=CC=C(O)C(OC)=C1)(O)CO2)[C@H]2C3=CC=C(O)C(OC)=C3

$$$$
C17H14O6
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.7863    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
  1 20  1  0        0
  6 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
  7 12  2  0        0
  3 13  1  0        0
 11 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 11  1  0        0
 14 19  1  0        0
M  END
>  <Reference Substance (en)>
Panicolin

>  <Product number>
83884

>  <CAS number>
41060-16-6

>  <Molecular formula>
C17H14O6

>  <Molecular weight>
314.29

>  <Synonyms>
2',5-Dihydroxy 7,8-dimethoxyflavone; Skullcapflavone I

>  <Class>
Flavonoids

>  <Occurrence>
Andrographis sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83884

>  <SMILES>
O=C(C=C(C1=C(O)C=CC=C1)O2)C(C2=C3OC)=C(O)C=C3OC

$$$$
C45H56O25
  cdxl220010282517572D

 70 75  0  0  1  0  0  0  0  0999 V2000
   -0.0063   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849   -1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219   -0.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1551   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427   -1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -2.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    2.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    3.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -0.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8716   -1.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716    3.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    4.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469   -2.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8632    0.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425    1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -0.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487   -2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197   -3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -4.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  9 12  1  0        0
 13 12  1  1        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
  1 19  1  0        0
  1 20  1  0        0
 20 21  1  0        0
 19 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  1  0        0
 25 26  1  0        0
 21 27  2  0        0
 21 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 26 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 26  1  0        0
 38 41  1  0        0
 33 42  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
  1 49  1  0        0
 43 42  1  1        0
 45 50  1  1        0
 17 51  1  1        0
 15 52  1  1        0
 47 53  1  1        0
 48 54  1  6        0
 46 55  1  6        0
 18 56  1  6        0
 16 57  1  6        0
 50 58  1  0        0
 52 59  1  0        0
 60 41  1  1        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 65 66  1  6        0
 64 67  1  1        0
 63 68  1  6        0
 62 69  1  1        0
 69 70  1  0        0
M  END
>  <Reference Substance (en)>
Parishin

>  <Product number>
83885

>  <CAS number>
62499-28-9

>  <Molecular formula>
C45H56O25

>  <Molecular weight>
996.91

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83885

>  <SMILES>
O=C(OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(CC(OCC3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=O)(O)CC(OCC5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)=O

$$$$
C32H40O19
  cdxl220010282517572D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  2  0        0
 49 51  1  0        0
 36 49  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
  9 13  1  1        0
 11 14  1  1        0
 10 15  1  6        0
 12 16  1  6        0
  3 17  1  0        0
  8 17  1  6        0
 16 18  1  0        0
  6 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 29  1  0        0
 32 35  1  0        0
 24 36  1  0        0
 24 37  1  0        0
 38 35  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  6        0
 40 45  1  6        0
 41 46  1  1        0
 39 47  1  1        0
 44 48  1  0        0
M  END
>  <Reference Substance (en)>
Parishin B

>  <Product number>
83886

>  <CAS number>
174972-79-3

>  <Molecular formula>
C32H40O19

>  <Molecular weight>
728.65

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83886

>  <SMILES>
O[C@H]1[C@H](OC2=CC=C(COC(CC(CC(O)=O)(O)C(OCC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)=O)=O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O

$$$$
C32H40O19
  cdxl220010282517572D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5734   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5734    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 49 50  2  0        0
 49 51  1  0        0
 24 49  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  9 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 13 12  1  1        0
 15 19  1  1        0
 17 20  1  1        0
 16 21  1  6        0
 18 22  1  6        0
 19 23  1  0        0
  1 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  2  0        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 33 36  1  0        0
 37 36  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 41 43  1  6        0
 39 44  1  6        0
 40 45  1  1        0
 38 46  1  1        0
 43 47  1  0        0
 24 48  1  0        0
M  END
>  <Reference Substance (en)>
Parishin C

>  <Product number>
83887

>  <CAS number>
174972-80-6

>  <Molecular formula>
C32H40O19

>  <Molecular weight>
728.65

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83887

>  <SMILES>
O=C(OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)CC(CC(OCC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)=O)(O)C(O)=O

$$$$
C19H24O13
  cdxl220010282517572D

 32 33  0  0  1  0  0  0  0  0999 V2000
    2.5008    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0        0
 27 29  1  0        0
 30 31  2  0        0
 30 32  1  0        0
 24 27  1  0        0
 25 30  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  9 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 13 12  1  1        0
 15 19  1  1        0
 17 20  1  1        0
 16 21  1  6        0
 18 22  1  6        0
 19 23  1  0        0
  1 24  1  0        0
 24 25  1  0        0
 24 26  1  0        0
M  END
>  <Reference Substance (en)>
Parishin E

>  <Product number>
83888

>  <CAS number>
952068-57-4

>  <Molecular formula>
C19H24O13

>  <Molecular weight>
460.39

>  <Class>
Organic acids & Esters

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83888

>  <SMILES>
O=C(OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)CC(CC(O)=O)(O)C(O)=O

$$$$
C36H58O10
  cdxl220010282517572D

 49 54  0  0  1  0  0  0  0  0999 V2000
   -4.2868   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
 23 24  1  0        0
  2 25  1  1        0
  3 26  1  1        0
  5 27  1  1        0
  9 28  1  1        0
 18 29  1  1        0
 22 30  1  1        0
 21 31  1  6        0
 22 32  1  6        0
 17 33  1  1        0
 33 34  2  0        0
 33 35  1  0        0
 36 35  1  1        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 41 42  1  6        0
 40 43  1  1        0
 39 44  1  6        0
 38 45  1  1        0
 45 46  1  0        0
  4 47  1  6        0
 10 48  1  6        0
 11 49  1  6        0
M  END
>  <Reference Substance (en)>
Pedunculoside

>  <Product number>
83889

>  <CAS number>
42719-32-4

>  <Molecular formula>
C36H58O10

>  <Molecular weight>
650.84

>  <Synonyms>
Peduncloside

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83889

>  <SMILES>
OC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])[C@](C)(O)[C@H](C)CC5

$$$$
C18H16O7
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.1436    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  1 20  1  0        0
  2 22  1  0        0
  8 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  3 11  1  0        0
  7 12  2  0        0
  9 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
M  END
>  <Reference Substance (en)>
Penduletin

>  <Product number>
83890

>  <CAS number>
569-80-2

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
4',5-Dihydroxy 3,6,7-trimethoxyflavone; 6-Hydroxykaempferol 3,6,7-trimethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Callicarpa sp.
Caryopteris sp.
Cleome sp.
Conyza sp.
Croton sp.
Dendranthema sp.
Heterotheca sp.
Inula sp.
Ononis sp.
Oxalis sp.
Rabdosia sp.
Salvia sp.
Scrophularia sp.
Sta
chys sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83890

>  <SMILES>
OC1=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1OC

$$$$
C14H12O4
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  2 10  1  0        0
  3 11  1  0        0
  9 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  9  1  0        0
 15 17  1  0        0
 13 18  1  0        0
M  END
>  <Reference Substance (en)>
trans-Piceatannol

>  <Product number>
83891

>  <CAS number>
10083-24-6

>  <Molecular formula>
C14H12O4

>  <Molecular weight>
244.24

>  <Synonyms>
Astringenin; 3,3',4,5'-Stilbenetetrol; trans-3,3',4,5'-Tetrahydroxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Melaleuca sp.
Picea sp.
Pinus sp.
Rheum sp.
Tsuga sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83891

>  <SMILES>
OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1O

$$$$
C42H64O14
  cdxl220010282517572D

 61 67  0  0  1  0  0  0  0  0999 V2000
   -0.9082    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -0.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805    0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -3.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -4.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -3.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -1.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -3.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    1.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    1.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    2.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    2.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    3.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    4.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    1.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    1.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -1.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  3 18  1  0        0
  3 19  1  0        0
  2 20  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  1        0
 25 28  1  1        0
 24 29  1  6        0
 26 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 32 37  1  1        0
 33 38  1  1        0
 35 39  1  1        0
 34 40  1  6        0
 31 41  1  1        0
 27 42  1  0        0
 10 43  1  1        0
  9 44  1  1        0
 12 45  1  1        0
 17 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 50  1  0        0
 50 46  1  0        0
 46 51  1  1        0
 17 52  1  6        0
 16 53  1  6        0
 50 54  2  0        0
 48 55  1  0        0
 55 56  1  0        0
 55 57  1  0        0
  5 58  1  6        0
 11 59  1  6        0
 14 60  2  0        0
 21 61  1  6        0
M  END
>  <Reference Substance (en)>
Picfeltarraenin IB

>  <Product number>
83892

>  <CAS number>
97230-46-1

>  <Molecular formula>
C42H64O14

>  <Molecular weight>
792.95

>  <Class>
Isoprenoids

>  <Occurrence>
Picria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83892

>  <SMILES>
CC1(C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)CC[C@]4([H])C1=CC[C@]([C@@](C[C@@H](O)[C@]5([H])[C@@]6(C)OC(C(C)C)=CC6=O)(C)[C@]5(C)C7)([H])[C@@
]4(C)C7=O

$$$$
C12H16O4
  cdxl220010282517572D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  3  1  0        0
  1  4  1  0        0
  2  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  6  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
 11 14  1  0        0
  9 15  1  0        0
 13 16  2  0        0
M  END
>  <Reference Substance (en)>
Pogostone

>  <Product number>
83893

>  <CAS number>
23800-56-8

>  <Molecular formula>
C12H16O4

>  <Molecular weight>
224.25

>  <Synonyms>
Dhelwangin

>  <Class>
Organic acids & Esters

>  <Occurrence>
Pogostemon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83893

>  <SMILES>
CC(C)CCC(C1=C(O)C=C(C)OC1=O)=O

$$$$
C53H86O23
  cdxl220010282517572D

 82 90  0  0  1  0  0  0  0  0999 V2000
   -5.0116   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -3.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406   -3.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -3.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -3.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    3.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    3.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    3.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    3.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  1        0
  2 24  1  1        0
  3 25  1  1        0
  5 26  1  1        0
  9 27  1  1        0
 18 28  1  1        0
 17 29  1  1        0
 21 30  1  0        0
 21 31  1  0        0
  3 32  1  0        0
 32 33  1  0        0
 24 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 36 40  1  1        0
 38 41  1  1        0
 37 42  1  6        0
 39 43  1  6        0
 34 44  1  6        0
  4 45  1  6        0
 10 46  1  6        0
 11 47  1  6        0
 29 48  1  0        0
 49 48  1  1        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 53 55  1  1        0
 51 56  1  1        0
 56 57  1  0        0
 52 58  1  6        0
 54 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 61 66  1  1        0
 62 67  1  1        0
 64 68  1  1        0
 60 69  1  1        0
 63 70  1  6        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 71  1  0        0
 71 77  1  6        0
 76 78  1  6        0
 74 79  1  6        0
 75 80  1  1        0
 40 81  1  0        0
 29 82  2  0        0
M  END
>  <Reference Substance (en)>
Polygalasaponin F

>  <Product number>
83894

>  <CAS number>
882664-74-6

>  <Molecular formula>
C53H86O23

>  <Molecular weight>
1091.24

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83894

>  <SMILES>
O[C@@H]1[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(CO)[C@@](CC[C@]3(C)[C@]4([H])CC=C5[C@@]3(C)CC[C@]6(C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O[
C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](C)O8)=O)[C@@]5([H])CC(C)(C)CC6)([H])[C@]4(C)C1

$$$$
C25H28O15
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -2.8580   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    1.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    3.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -3.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0        0
  1 39  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 13  1  6        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
  2 21  1  0        0
 10 22  2  0        0
 14 23  1  0        0
 12 24  1  0        0
 19 25  1  6        0
 25 26  1  0        0
 27 26  1  1        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 27  1  0        0
 30 32  1  0        0
 32 33  1  0        0
 31 34  1  6        0
 30 35  1  6        0
 17 36  1  6        0
 16 37  1  1        0
 18 38  1  1        0
M  END
>  <Reference Substance (en)>
Polygalaxanthone III

>  <Product number>
83895

>  <CAS number>
162857-78-5

>  <Molecular formula>
C25H28O15

>  <Molecular weight>
568.48

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83895

>  <SMILES>
OC(C=C(OC(C=C(O)C([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@@](CO)(O)[C@H]2O)O1)=C3O)=C3C4=O)C4=C5)=C5OC

$$$$
C29H44O6
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -3.1599   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  0        0
  1 24  1  0        0
 19 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
  4 28  1  6        0
  5 29  1  6        0
 11 30  1  6        0
 18 31  1  6        0
 21 32  1  6        0
 20 33  1  6        0
 19 34  1  6        0
 17 35  1  1        0
 12 36  1  1        0
 28 37  2  0        0
 28 38  1  0        0
M  END
>  <Reference Substance (en)>
Polygalic acid

>  <Product number>
83896

>  <CAS number>
1260-04-4

>  <Molecular formula>
C29H44O6

>  <Molecular weight>
488.66

>  <Synonyms>
Senegenic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83896

>  <SMILES>
CC1(C)CC[C@@](CCC2=C3CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)C[C@H](O)[C@H](O)[C@@]5(C)C(O)=O)(C(O)=O)[C@@]3([H])C1

$$$$
C30H24O12
  cdxl220010282517572D

 44 50  0  0  1  0  0  0  0  0999 V2000
   -0.0953    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    1.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    3.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -3.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -2.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -1.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    0.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    1.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  1  1  0        0
  1  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  2  1  0        0
  6 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  7  1  0        0
  4 17  1  0        0
  9 18  1  0        0
 11 19  1  0        0
 14 20  1  0        0
 15 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 16  1  0        0
 22 25  1  1        0
 23 26  1  6        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 28 32  1  0        0
 29 33  1  0        0
  8 34  1  0        0
 17 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 17  1  0        0
 37 40  1  0        0
 36 41  1  0        0
  8 42  1  1        0
  4 42  1  1        0
 42 43  1  0        0
 42 44  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin A1

>  <Product number>
83897

>  <CAS number>
103883-03-0

>  <Molecular formula>
C30H24O12

>  <Molecular weight>
576.50

>  <Synonyms>
(+)-Epicatechin-(4beta-8,2beta-O-7)-catechin; Proanthocyanidin A1

>  <Class>
Tannins

>  <Occurrence>
Arachis sp.
Areca sp.
Litchi sp.
Rhododendron sp.
Theobroma sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83897

>  <SMILES>
OC1=CC(O)=CC2=C1[C@@]([H])([C@@]3([H])O)C4=C(C=C(O)C5=C4O[C@H](C6=CC(O)=C(O)C=C6)[C@@H](O)C5)O[C@]3(C7=CC(O)=C(O)C=C7)O2

$$$$
C30H50O6
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -3.3638   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -2.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    0.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    2.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -2.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  3 23  1  0        0
 21 24  1  0        0
 21 25  1  0        0
 23 26  1  0        0
  2 27  1  1        0
  5 28  1  1        0
  9 29  1  1        0
 18 30  1  1        0
 20 31  1  1        0
 17 32  1  1        0
 16 34  1  6        0
 32 33  1  0        0
 19 35  1  6        0
 10 36  1  6        0
 11 37  1  6        0
  3 38  1  6        0
  4 39  1  6        0
M  END
>  <Reference Substance (en)>
Protoescigenin

>  <Product number>
83898

>  <CAS number>
20853-07-0

>  <Molecular formula>
C30H50O6

>  <Molecular weight>
506.71

>  <Synonyms>
Protoaescigenin

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83898

>  <SMILES>
CC1(C)[C@@H](O)[C@H](O)[C@]2(CO)[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](CO)(C)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1

$$$$
C21H22O7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.6002   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    0.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
 12 16  1  0        0
  1 17  2  0        0
 14 18  1  1        0
 13 19  1  1        0
 19 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 18 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
 26 27  1  0        0
 23 28  2  0        0
M  END
>  <Reference Substance (en)>
Pteryxin

>  <Product number>
83899

>  <CAS number>
737005-97-9

>  <Molecular formula>
C21H22O7

>  <Molecular weight>
386.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Peucedanum sp.

>  <Notes>
Substance is offered as racemic mixture with unknown proportions.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83899

>  <SMILES>
CC([C@H](OC(C)=O)[C@@H]1OC(/C(C)=C\C)=O)(C)OC2=C1C(O3)=C(C=C2)C=CC3=O

$$$$
C8H13NO2
  cdxl220010282517572D

 12 13  0  0  1  0  0  0  0  0999 V2000
   -1.5581    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  2  9  1  6        0
  3 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
M  END
>  <Reference Substance (en)>
Retronecine

>  <Product number>
83901

>  <CAS number>
480-85-3

>  <Molecular formula>
C8H13NO2

>  <Molecular weight>
155.19

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83901

>  <SMILES>
O[C@@H]1CCN2[C@]1([H])C(CO)=CC2

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1436    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
  8 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Rhamnocitrin

>  <Product number>
83902

>  <CAS number>
569-92-6

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.26

>  <Synonyms>
Kaempferol 7-methyl ether; 7-Methylkaempferol; 3,4',5-Trihydroxy 7-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Aesculus sp.
Artemisia sp.
Astragalus sp.
Echinops sp.
Iris sp.
Melissa sp.
Morus sp.
Nervilia sp.
Oxytropis sp.
Phyllanthus sp.
Populus sp.
Solanum sp.
Tamarix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83902

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(OC)=C1

$$$$
C15H14O4
  cdxl220010282517572D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
  2 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  3 15  1  0        0
 13 16  1  0        0
 11 17  1  0        0
M  END
>  <Reference Substance (en)>
Rhapontigenin

>  <Product number>
83903

>  <CAS number>
500-65-2

>  <Molecular formula>
C15H14O4

>  <Molecular weight>
258.27

>  <Synonyms>
4'-Methoxy 3,3',5-stilbenetriol; Pontigenin; Prontigenin; Protigenin; Rhapontin aglycone; Rhapontin genin

>  <Class>
Phenylpropanes

>  <Occurrence>
Picea sp.
Rheum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83903

>  <SMILES>
OC1=CC(/C=C/C2=CC(O)=CC(O)=C2)=CC=C1OC

$$$$
C25H26O13
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -3.9296    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
  8 10  2  0        0
  9 11  2  0        0
  7 12  2  0        0
 10 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  8  1  0        0
 15 17  1  0        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 20 24  1  1        0
 24 25  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 28 32  1  6        0
 23 33  1  6        0
 21 34  1  6        0
 22 35  1  1        0
 27 36  1  1        0
 29 37  1  1        0
 16 38  1  0        0
 26 25  1  6        0
M  END
>  <Reference Substance (en)>
Ruberythric acid

>  <Product number>
83904

>  <CAS number>
152-84-1

>  <Molecular formula>
C25H26O13

>  <Molecular weight>
534.47

>  <Synonyms>
Alizarin 2-beta-primeveroside; Rubianic acid; Rubierythric acid

>  <Class>
Quinones

>  <Occurrence>
Oldenlandia sp.
Opiorrhiza sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83904

>  <SMILES>
O=C1C2=CC=CC=C2C(C3=C1C=CC(O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@@H](O)[C@H](O)[C@H]4O)=C3O)=O

$$$$
C18H16O7
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
  2 20  1  0        0
 10 22  1  0        0
 16 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  5  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  8  1  0        0
  9 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Santin

>  <Product number>
83905

>  <CAS number>
27782-63-4

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Synonyms>
Centauridin; 5,7-Dihydroxy 3,4',6-trimethoxyflavone; 6-Hydroxykaempferol 3,4',6-trimethyl ether; 3-Methylbetuletol

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83905

>  <SMILES>
OC1=C(C2=O)C(OC(C3=CC=C(C=C3)OC)=C2OC)=CC(O)=C1OC

$$$$
C20H20O6
  cdxl220010282517572D

 29 34  0  0  1  0  0  0  0  0999 V2000
   -1.8659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 10 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 12  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 18 24  2  0        0
 10 25  1  6        0
 11 26  1  6        0
 14 27  1  6        0
 12 23  1  6        0
 15 28  1  1        0
 17 29  1  1        0
M  END
>  <Reference Substance (en)>
Sauchinone

>  <Product number>
83906

>  <CAS number>
177931-17-8

>  <Molecular formula>
C20H20O6

>  <Molecular weight>
356.37

>  <Class>
Phenylpropanes

>  <Occurrence>
Saururus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83906

>  <SMILES>
O=C(C=C1OCO2)[C@]3([H])C[C@@H](C)[C@H](C)[C@@]4([H])C5=CC6=C(OCO6)C=C5O[C@]12[C@]43[H]

$$$$
C23H30O6
  cdxl220010282517572D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0518   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    2.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 14 20  1  0        0
 15 22  1  0        0
 12 24  1  0        0
 11 26  1  0        0
 10 28  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  7  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  8  2  0        0
  1 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  2  2  0        0
 13 17  1  0        0
  5 18  1  0        0
  4 19  1  0        0
M  END
>  <Reference Substance (en)>
Schisanhenol

>  <Product number>
83907

>  <CAS number>
69363-14-0

>  <Molecular formula>
C23H30O6

>  <Molecular weight>
402.48

>  <Synonyms>
Gomisin K3; Schizanhenol

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83907

>  <SMILES>
OC1=C2C(CC(C)C(C)CC(C2=C3OC)=CC(OC)=C3OC)=CC(OC)=C1OC

$$$$
C17H24O11
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.8577    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0        0
 25 27  1  0        0
 28 29  1  0        0
 17 25  1  0        0
 19 28  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  2  8  1  1        0
  4  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 10  1  0        0
 11 16  1  1        0
 12 17  1  1        0
 16 18  2  0        0
 13 19  1  0        0
 10 20  1  1        0
  7 21  1  0        0
  1 22  1  6        0
  3 23  1  6        0
 19 24  2  0        0
M  END
>  <Reference Substance (en)>
Secoxyloganin

>  <Product number>
83908

>  <CAS number>
58822-47-2

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Synonyms>
Secologanoside 11-methyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Lonicera sp.
Mentzelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83908

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@]2([H])[C@H](C=C)[C@H](CC(O)=O)C(C(OC)=O)=CO2)[C@@H]1O

$$$$
C16H24O11
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.2775   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -2.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0        0
 28 30  1  0        0
  3 28  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  6 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 14 17  1  6        0
 16 18  1  6        0
 11 19  1  6        0
  9 20  1  6        0
  9 21  1  1        0
  7 22  1  1        0
  5 23  1  1        0
  4 24  1  1        0
 15 25  1  1        0
 13 26  1  1        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Shanzhiside

>  <Product number>
83909

>  <CAS number>
29836-27-9

>  <Molecular formula>
C16H24O11

>  <Molecular weight>
392.36

>  <Class>
Isoprenoids

>  <Occurrence>
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83909

>  <SMILES>
O[C@@H]([C@H](O)[C@H]1O)[C@@H](CO)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@H](O)C[C@@]3(O)C)([H])C(C(O)=O)=CO2

$$$$
C19H28O3
  cdxl220010282517572D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 10 20  2  0        0
M  END
>  <Reference Substance (en)>
8-Shogaol

>  <Product number>
83910

>  <CAS number>
36700-45-5

>  <Molecular formula>
C19H28O3

>  <Molecular weight>
304.42

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83910

>  <SMILES>
OC(C=CC(CCC(/C=C/CCCCCCC)=O)=C1)=C1OC

$$$$
C21H32O3
  cdxl220010282517572D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -5.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  1 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 10 20  2  0        0
 19 21  1  0        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
10-Shogaol

>  <Product number>
83911

>  <CAS number>
36752-54-2

>  <Molecular formula>
C21H32O3

>  <Molecular weight>
332.48

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83911

>  <SMILES>
OC(C=CC(CCC(/C=C/CCCCCCCCC)=O)=C1)=C1OC

$$$$
C22H22O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.2947    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    2.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -2.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
  6 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  4  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  2 18  1  0        0
 14 19  1  0        0
 20  1  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  6        0
 24 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 27 30  1  0        0
M  END
>  <Reference Substance (en)>
Swertisin

>  <Product number>
83912

>  <CAS number>
6991-10-2

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.40

>  <Synonyms>
4',5-Dihydroxy 7-methoxyflavone 6-C-glucoside; Flavocommelitin; Genkwanin 6-C-glucoside; 7-O-Methylapigenin 6-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Desmodium sp.
Gentianella sp.
Iris sp.
Lomatogonium sp.
Lopatherum sp.
Passiflora sp.
Saccharum sp.
Swertia sp.
Tragopogon sp.
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83912

>  <SMILES>
O=C(C=C(C1=CC=C(O)C=C1)O2)C3=C2C=C(C([C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3O)OC

$$$$
C34H46O18
  cdxl220010282517572D

 54 59  0  0  1  0  0  0  0  0999 V2000
    0.9583   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -3.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -3.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -2.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -3.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    2.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    3.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    3.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    4.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    4.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -1.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -4.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -0.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    4.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    2.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -4.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -4.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    2.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0        0
 49 50  1  0        0
 51 52  1  0        0
 53 54  1  0        0
 19 47  1  0        0
 21 49  1  0        0
 16 51  1  0        0
 14 53  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  4 10  1  1        0
  3 11  1  1        0
  6 12  1  1        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  9 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22  9  1  0        0
 15 23  1  0        0
 20 24  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 27 31  1  1        0
 29 32  1  1        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 35 39  1  6        0
 37 40  1  6        0
 36 41  1  1        0
 28 42  1  6        0
 30 43  1  6        0
 31 44  1  0        0
 25 24  1  1        0
 33 23  1  6        0
 40 45  1  0        0
 34 46  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Syringaresinol 4,4'-di-O-beta-D-glucoside

>  <Product number>
83913

>  <CAS number>
66791-77-3

>  <Molecular formula>
C34H46O18

>  <Molecular weight>
742.72

>  <Class>
Phenylpropanes

>  <Occurrence>
Acanthopanax sp.
Ilex sp.
Phellodendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83913

>  <SMILES>
[H][C@@]12[C@@]([C@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3)OC2)([H])CO[C@H]1C5=CC(OC)=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(OC)=C5

$$$$
C28H36O13
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -0.0601   -2.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    0.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -1.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622   -3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    1.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    2.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    4.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713    4.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    3.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -4.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -4.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0        0
 38 39  1  0        0
 40 41  1  0        0
 42 43  1  0        0
 19 36  1  0        0
 21 38  1  0        0
 16 40  1  0        0
 14 42  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  4 10  1  1        0
  3 11  1  1        0
  6 12  1  1        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  9 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22  9  1  0        0
 15 23  1  0        0
 20 24  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 27 31  1  6        0
 29 32  1  6        0
 28 33  1  1        0
 25 23  1  6        0
 26 34  1  1        0
 32 35  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Syringaresinol 4-O-beta-D-glucoside

>  <Product number>
83914

>  <CAS number>
137038-13-2

>  <Molecular formula>
C28H36O13

>  <Molecular weight>
580.58

>  <Class>
Phenylpropanes

>  <Occurrence>
Albizia sp.
Asparagus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83914

>  <SMILES>
[H][C@@]12[C@@]([C@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3)OC2)([H])CO[C@H]1C5=CC(OC)=C(O)C(OC)=C5

$$$$
C16H12O4
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.7863    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  1 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Tectochrysin

>  <Product number>
83915

>  <CAS number>
520-28-5

>  <Molecular formula>
C16H12O4

>  <Molecular weight>
268,26

>  <Synonyms>
5-Hydroxy 7-methoxyflavone; 7-Methylchrysin

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Kaempferia sp.
Oroxylum sp.
Pinus sp.
Populus sp.
Prunus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83915

>  <SMILES>
O=C(C=C(C1=CC=CC=C1)O2)C(C2=C3)=C(O)C=C3OC

$$$$
C27H44O3
  cdxl220010282517572D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -3.4572   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    0.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 19 25  1  1        0
 23 26  1  1        0
 12 27  1  1        0
  5 28  1  1        0
  9 29  1  1        0
  2 30  1  1        0
  4 31  1  6        0
 10 32  1  6        0
 11 33  1  6        0
 17 34  1  6        0
 16 35  1  6        0
 19 21  1  6        0
 20 36  1  6        0
M  END
>  <Reference Substance (en)>
Tigogenin

>  <Product number>
83916

>  <CAS number>
77-60-1

>  <Molecular formula>
C27H44O3

>  <Molecular weight>
416.64

>  <Class>
Isoprenoids

>  <Occurrence>
Agave sp.
Cestrum sp.
Costus sp.
Digitalis sp.
Lilium sp.
Smilax sp.
Solanum sp.
Tribulus sp.
Trigonella sp.
Yucca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83916

>  <SMILES>
C[C@H](CC1)CO[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])[C@@H]2C

$$$$
C20H24O9
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
  7 28  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  1 11  1  0        0
  2 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  3 15  1  0        0
  9 16  1  0        0
 17 16  1  1        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 22 23  1  6        0
 20 24  1  6        0
 21 25  1  1        0
 19 26  1  1        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Tinnevellin glucoside

>  <Product number>
83917

>  <CAS number>
80358-06-1

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.40

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83917

>  <SMILES>
CC1=C(C(C)=O)C(O)=C(C(OC)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C3)C3=C1

$$$$
C21H24O10
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  5  9  1  0        0
  9 10  1  0        0
  2 11  1  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  9 19  2  0        0
 20 11  1  1        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 25 26  1  6        0
 23 27  1  6        0
 22 28  1  1        0
 24 29  1  1        0
 28 30  1  0        0
 16 31  1  0        0
M  END
>  <Reference Substance (en)>
Trilobatin

>  <Product number>
83918

>  <CAS number>
4192-90-9

>  <Molecular formula>
C21H24O10

>  <Molecular weight>
436.41

>  <Synonyms>
Phloretin 4'-glucoside; p-Phloridzin; p-Phlorizin; Prunin dihydrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Lithocarpus sp.
Malus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83918

>  <SMILES>
OC1=C(C(CCC2=CC=C(O)C=C2)=O)C(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C1

$$$$
C7H8O2
  cdxl220010282517572D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.7161    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  8  1  0        0
  5  7  1  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
Salicylic alcohol

>  <Product number>
83937

>  <CAS number>
90-01-7

>  <Molecular formula>
C7H8O2

>  <Molecular weight>
124.14

>  <Synonyms>
Diathesin; Salicain; Salicyl alcohol; 
Saligenin; Saligenol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Populus sp.
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/salicylic-alcohol-83937

>  <SMILES>
OC1=C(CO)C=CC=C1

$$$$
C60H88O21
  cdxl220010282517572D

 85 93  0  0  1  0  0  0  0  0999 V2000
   -8.5477   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5477   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331    0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2621   -2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -0.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    2.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940    1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940    2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    2.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    2.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -0.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -2.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2621   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0084   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -2.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 78 79  1  0        0
 80 81  1  0        0
 82 83  1  0        0
 84 85  1  0        0
  1 78  1  1        0
 12 80  1  1        0
 24 82  1  1        0
 28 84  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  2  8  1  1        0
  3  9  1  6        0
  5 10  1  0        0
 11 10  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 14 17  1  0        0
 18 17  1  1        0
 16 19  1  1        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 18  1  0        0
 20 25  1  6        0
 22 26  1  0        0
 27 26  1  6        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 27  1  0        0
 32 33  1  1        0
 30 34  1  0        0
 35 34  1  1        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 37 41  2  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 38  1  0        0
 43 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 44  1  0        0
 45 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 47 52  1  1        0
 51 53  1  1        0
 53 54  2  0        0
 53 55  1  0        0
 52 56  1  0        0
 56 57  1  0        0
 57 58  2  0        0
 58 59  1  0        0
 59 60  2  0        0
 60 61  1  0        0
 61 62  2  0        0
 62 63  1  0        0
 63 64  2  0        0
 64 59  1  0        0
 52 65  2  0        0
 38 66  1  1        0
 48 67  1  6        0
 67 68  1  0        0
 68 69  2  0        0
 68 70  1  0        0
 43 71  1  1        0
 46 72  1  1        0
 45 73  1  1        0
 30 74  1  6        0
 22 75  1  1        0
 14 76  1  6        0
  5 77  1  1        0
M  END
>  <Reference Substance (en)>
Condurango glycoside E2

>  <Product number>
83940

>  <CAS number>
115784-09-3

>  <Molecular formula>
C60H88O21

>  <Molecular weight>
1145.33

>  <Class>
Isoprenoids

>  <Occurrence>
Marsdenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83940

>  <SMILES>
O[C@H]1[C@@](O[C@H]2[C@@H](C[C@@](O[C@@H]3[C@@H](C)O[C@](O[C@H]4[C@H](C[C@@](O[C@@H]5CC6=CC[C@]([C@](CC[C@@H]7C(C)=O)(O)[C@]7(C)[C@H](C(O/C=C/C8=CC=CC=C8)=O)[C@H]9OC(C)=O)(O)C9[C@@]6(C)CC5)([H])O[C@@H
]4C)OC)([H])C[C@@H]3OC)([H])O[C@@H]2C)OC)([H])O[C@H](C)[C@@H](O)[C@H]1OC

$$$$
C53H78O17
  cdxl220010282517572D

 75 82  0  0  1  0  0  0  0  0999 V2000
   -7.4757   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755    1.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    0.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2223   -0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -2.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -2.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -0.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -1.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -0.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1581   -2.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002   -0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 70 71  1  0        0
 72 73  1  0        0
 74 75  1  0        0
 16 70  1  6        0
  2 72  1  6        0
 12 74  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
  8 13  1  6        0
 10 14  1  0        0
 15 14  1  6        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 20 21  1  1        0
 18 22  1  0        0
 23 22  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 25 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 26  1  0        0
 31 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 32  1  0        0
 33 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 35 40  1  1        0
 39 41  1  1        0
 41 42  2  0        0
 41 43  1  0        0
 40 44  1  0        0
 44 45  1  0        0
 45 46  2  0        0
 46 47  1  0        0
 47 48  2  0        0
 48 49  1  0        0
 49 50  2  0        0
 50 51  1  0        0
 51 52  2  0        0
 52 47  1  0        0
 40 53  2  0        0
 26 54  1  1        0
 36 55  1  6        0
 55 56  1  0        0
 56 57  2  0        0
 56 58  1  0        0
 34 59  1  1        0
 33 60  1  1        0
  1 61  1  6        0
  3 62  1  6        0
  7 63  1  1        0
  4 63  1  0        0
  6 64  1  1        0
 18 65  1  6        0
 10 66  1  1        0
  4 67  1  6        0
 32 68  1  6        0
 31 69  1  1        0
M  END
>  <Reference Substance (en)>
Condurango glycoside A

>  <Product number>
83941

>  <CAS number>
11051-90-4

>  <Molecular formula>
C53H78O17

>  <Molecular weight>
987.18

>  <Class>
Isoprenoids

>  <Occurrence>
Marsdenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83941

>  <SMILES>
C[C@@H](O[C@](O[C@H]1[C@H](C[C@@](O[C@@H]2CC(CC[C@]3([H])[C@]4([H])[C@H](OC(C)=O)[C@@H](C(O/C=C/C5=CC=CC=C5)=O)[C@@]6(C)[C@]3(O)CC[C@@H]6C(C)=O)[C@]4(C)CC2)([H])O[C@@H]1C)OC)([H])C7)[C@@H](O[C@@]8([H]
)[C@H](O)[C@@H]([C@H](O)[C@@H](C)O8)OC)[C@@H]7OC

$$$$
C22H30O8
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -1.9275   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    1.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  8 12  2  0        0
 10 13  1  0        0
  3 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
  4 19  2  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  5  1  0        0
 20 22  1  1        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 25 27  1  0        0
 23 28  2  0        0
 29 30  1  0        0
 21 30  1  6        0
 21 29  1  1        0
  5 31  1  1        0
M  END
>  <Reference Substance (en)>
Valtrate

>  <Product number>
83949

>  <CAS number>
18296-44-1

>  <Molecular formula>
C22H30O8

>  <Molecular weight>
422.47

>  <Synonyms>
Halazuchrome B; Valepotriate; Valtratum

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83949

>  <SMILES>
CC(C)CC(O[C@H](OC=C1COC(C)=O)[C@@]2([H])C1=C[C@H](OC(CC(C)C)=O)[C@@]23OC3)=O

$$$$
C8H5N3O3
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8248    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
 13 14  3  0        0
  5 10  1  0        0
  9 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
M  CHG  2   7   1   8  -1
M  END
>  <Reference Substance (en)>
Calvatic acid

>  <Product number>
83962

>  <CAS number>
54723-08-9

>  <Molecular formula>
C8H5N3O3

>  <Molecular weight>
191.14

>  <Synonyms>
Alvatic acid; Calvatinic acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Calvatia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83962

>  <SMILES>
[O-]/[N+](C(C=C1)=CC=C1C(O)=O)=N\C#N

$$$$
C18H25NO5
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  6        0
 19 22  1  1        0
 15 23  1  1        0
 12 24  2  0        0
  6 16  1  0        0
 13 25  2  0        0
 25 26  1  0        0
M  END
>  <Reference Substance (en)>
Integerrimine

>  <Product number>
83968

>  <CAS number>
480-79-5

>  <Molecular formula>
C18H25NO5

>  <Molecular weight>
335.39

>  <Synonyms>
Squalidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83968

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@@](C)(O)C2=O)=C/C)=O)[H]

$$$$
C18H25NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.5893    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.0945    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0933    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  6        0
 19 22  1  1        0
 15 23  1  1        0
 12 24  2  0        0
  6 16  1  0        0
 13 25  2  0        0
 25 26  1  0        0
  2 27  1  0        0
M  CHG  2   2   1  27  -1
M  END
>  <Reference Substance (en)>
Integerrimine N-oxide

>  <Product number>
83969

>  <CAS number>
85955-28-8

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Synonyms>
Squalidine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83969

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@@](C)(O)C2=O)=C/C)=O)[H]

$$$$
C18H26ClNO6
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    2.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -1.4780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  5  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 16 18  2  0        0
 17 19  1  6        0
 17 20  1  1        0
 13 21  1  1        0
 11 22  1  0        0
 10 23  2  0        0
  6 14  1  0        0
 11 24  1  6        0
 22 25  1  1        0
 22 26  1  0        0
  5 27  1  6        0
  1 28  1  6        0
M  END
>  <Reference Substance (en)>
Jaconine

>  <Product number>
83970

>  <CAS number>
480-75-1

>  <Molecular formula>
C18H26NO6Cl

>  <Molecular weight>
387.86

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83970

>  <SMILES>
O=C1OCC2=CCN3[C@@]2([H])[C@@](OC([C@]([C@@H](C)Cl)(O)C[C@@H](C)[C@]1(C)O)=O)([H])CC3

$$$$
C22H27NO4
  cdxl220010282517572D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
  2 21  1  0        0
  3 23  1  0        0
 17 25  1  0        0
 16 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 14  1  0        0
 10 19  1  6        0
  9 20  1  1        0
M  END
>  <Reference Substance (en)>
Corydaline

>  <Product number>
83996

>  <CAS number>
518-69-4

>  <Molecular formula>
C22H27NO4

>  <Molecular weight>
369.45

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Corydalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/83996

>  <SMILES>
C[C@@H]1[C@@]2([H])N(CCC(C=C3OC)=C2C=C3OC)CC4=C(C(OC)=CC=C41)OC

$$$$
C35H42N2O9
  cdxl220010282517572D

 49 54  0  0  1  0  0  0  0  0999 V2000
   -6.1549    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4434    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -2.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368   -0.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    0.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    1.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8704   -0.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -1.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -1.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    0.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0        0
 40 41  1  0        0
 42 43  1  0        0
 44 45  1  0        0
 46 47  1  0        0
 48 49  1  0        0
  2 38  1  0        0
 19 40  1  6        0
 22 42  1  0        0
 34 44  1  0        0
 35 46  1  0        0
 36 48  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  5  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 13  1  0        0
 12 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 12 15  1  0        0
 13 14  1  0        0
 14 17  1  0        0
 16 15  1  0        0
 16 17  1  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 18 22  1  1        0
 22 23  2  0        0
 20 24  1  1        0
 16 25  1  6        0
 17 26  1  6        0
 13 27  1  1        0
 24 28  1  0        0
 28 29  1  0        0
 28 30  2  0        0
 29 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 32  1  0        0
M  END
>  <Reference Substance (en)>
Rescinnamine

>  <Product number>
84037

>  <CAS number>
24815-24-5

>  <Molecular formula>
C35H42N2O9

>  <Molecular weight>
634.72

>  <Synonyms>
Methyl trimethoxycinnamoylreserpate; Reserpic acid methyl ester 3,4,5-trihydroxycinnamate; Reserpinine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Rauvolfia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84037

>  <SMILES>
O=C([C@H]1[C@@]2([H])C[C@]3([H])C4=C(CCN3C[C@@]2([H])C[C@@H](OC(/C=C/C5=CC(OC)=C(C(OC)=C5)OC)=O)[C@@H]1OC)C6=CC=C(C=C6N4)OC)OC

$$$$
C32H46O9
  cdxl220010282517572D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -4.4206   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351   -1.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351   -0.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    2.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    2.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    1.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  2  0        0
  5 19  1  6        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 11 25  1  6        0
  3 26  1  0        0
  3 27  1  0        0
 14 28  2  0        0
 17 29  1  6        0
 12 30  1  1        0
 24 31  1  0        0
  1 32  1  1        0
 10 33  1  1        0
 33 34  1  0        0
  9 35  1  1        0
 16 36  1  6        0
 20 37  1  0        0
 20 38  1  1        0
 21 39  2  0        0
 24 40  1  0        0
 24 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 42 44  2  0        0
M  END
>  <Reference Substance (en)>
Cucurbitacin A

>  <Product number>
84046

>  <CAS number>
6040-19-3

>  <Molecular formula>
C32H46O9

>  <Molecular weight>
574.70

>  <Class>
Isoprenoids

>  <Occurrence>
Cucumis sp.
Maprounea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84046

>  <SMILES>
O=C(C1(C)C)[C@@H](O)C[C@]2([H])C1=CC[C@]([C@@](C[C@@H](O)[C@]3([H])[C@@](C)(O)C(/C=C/C(C)(OC(C)=O)C)=O)(C)[C@]3(C)C4)([H])[C@@]2(CO)C4=O

$$$$
C30H26O12
  cdxl220010282517572D

 42 47  0  0  1  0  0  0  0  0999 V2000
   -1.7896   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -1.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    2.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -1.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 15 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  8 20  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 26  2  0        0
 25 24  2  0        0
 24 21  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 29 31  1  6        0
 35 37  1  0        0
 34 38  1  0        0
 21 39  1  0        0
 23 40  1  0        0
 28 41  1  1        0
 27  4  1  6        0
  1 42  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin B3

>  <Product number>
84047

>  <CAS number>
23567-23-9

>  <Molecular formula>
C30H26O12

>  <Molecular weight>
578.52

>  <Synonyms>
(+)-Catechin (4alpha-8)-(+)-catechin; Proanthocyanidin B3

>  <Class>
Tannins

>  <Occurrence>
Fragaria sp.
Hordeum sp.
Prunus sp.
Rosa sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84047

>  <SMILES>
OC1=CC([C@@H]2[C@@H](O)CC3=C(O)C=C(O)C([C@@H]4C5=C(O)C=C(O)C=C5O[C@H](C6=CC=C(O)C(O)=C6)[C@H]4O)=C3O2)=CC=C1O

$$$$
C15H19NO4
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -3.1954   -0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    1.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 14 19  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Convolidine

>  <Product number>
84048

>  <CAS number>
63911-32-0

>  <Molecular formula>
C15H19NO4

>  <Molecular weight>
277.32

>  <Synonyms>
Vanilloylnortropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84048

>  <SMILES>
O=C(C1=CC(OC)=C(O)C=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3)C2

$$$$
C16H21NO4
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -3.3958   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    0.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 15 18  1  0        0
 14 20  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
M  END
>  <Reference Substance (en)>
Convolvine

>  <Product number>
84049

>  <CAS number>
537-30-4

>  <Molecular formula>
C16H21NO4

>  <Molecular weight>
291.34

>  <Synonyms>
N-Demethylconvolamine; O-Methyl N-demethylphyllalbine; Norconvolamine; Veratroylnortropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84049

>  <SMILES>
O=C(C1=CC(OC)=C(C=C1)OC)O[C@@H]2C[C@@H]3CC[C@@H](N3)C2

$$$$
C19H24O3
  cdxl220010282517572D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0        0
 20 22  1  0        0
 19 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
  6 12  1  0        0
  5 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
  3 18  1  0        0
 18 19  2  0        0
M  END
>  <Reference Substance (en)>
Artepillin C

>  <Product number>
84053

>  <CAS number>
72944-19-5

>  <Molecular formula>
C19H24O3

>  <Molecular weight>
300.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Baccharis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84053

>  <SMILES>
CC(C)=CCC1=CC(/C=C/C(O)=O)=CC(CC=C(C)C)=C1O

$$$$
C16H17NO4
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 10  1  0        0
 16 17  2  0        0
 13 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 19 21  1  0        0
M  END
>  <Reference Substance (en)>
Pipermethystine

>  <Product number>
84054

>  <CAS number>
71627-22-0

>  <Molecular formula>
C16H17NO4

>  <Molecular weight>
287.31

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84054

>  <SMILES>
O=C(N1CC(OC(C)=O)C=CC1=O)CCC2=CC=CC=C2

$$$$
C19H20O5
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 15 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 18  2  0        0
  6 19  1  0        0
  1 20  1  0        0
  2 21  1  0        0
  3 22  1  0        0
M  END
>  <Reference Substance (en)>
Methylophiopogonanone B

>  <Product number>
84057

>  <CAS number>
74805-91-7

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Class>
Phenylpropanes

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84057

>  <SMILES>
O=C1[C@H](CC2=CC=C(C=C2)OC)COC3=C(C)C(O)=C(C)C(O)=C31

$$$$
C19H18O6
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -3.1354    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 10 21  2  0        0
  6 22  1  0        0
  1 23  1  0        0
  2 24  1  0        0
  3 25  1  0        0
M  END
>  <Reference Substance (en)>
Methylophiopogonanone A

>  <Product number>
84060

>  <CAS number>
74805-92-8

>  <Molecular formula>
C19H18O6

>  <Molecular weight>
342.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Ophiopogon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84060

>  <SMILES>
O=C1[C@H](CC2=CC=C(OCO3)C3=C2)COC4=C(C)C(O)=C(C)C(O)=C41

$$$$
C17H23NO4
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -3.2345   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -0.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    0.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 15 19  1  0        0
 14 21  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
 12 18  1  0        0
M  END
>  <Reference Substance (en)>
Convolamine

>  <Product number>
84061

>  <CAS number>
500-56-1

>  <Molecular formula>
C17H23NO4

>  <Molecular weight>
305.37

>  <Synonyms>
Methylphyllalbine; Veratroyltropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84061

>  <SMILES>
O=C(C1=CC(OC)=C(C=C1)OC)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2

$$$$
C18H27NO7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  1  6        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 14 27  1  6        0
 13 28  1  0        0
M  END
>  <Reference Substance (en)>
Sceleratine

>  <Product number>
84073

>  <CAS number>
6190-25-6

>  <Molecular formula>
C18H27NO7

>  <Molecular weight>
369.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84073

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC([C@](CO)(O)[C@H](C)[C@@H](C)[C@](O)(C)C2=O)=O)[H]

$$$$
C18H27NO8
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.5893    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.2649    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.2649    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  1  6        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 14 27  1  6        0
 13 28  1  0        0
  2 29  1  0        0
M  CHG  2   2   1  29  -1
M  END
>  <Reference Substance (en)>
Sceleratine N-oxide

>  <Product number>
84074

>  <CAS number>
103184-92-5

>  <Molecular formula>
C18H27NO8

>  <Molecular weight>
385.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84074

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC([C@](CO)(O)[C@H](C)[C@@H](C)[C@](O)(C)C2=O)=O)[H]

$$$$
C21H20O8
  cdxl220010282517572D

 31 35  0  0  1  0  0  0  0  0999 V2000
    1.4927   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    0.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -2.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -0.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
 30 31  1  0        0
 13 28  1  0        0
 15 30  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  5  2  2  0        0
  1  6  2  0        0
  6  8  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8  9  1  0        0
  9  4  1  0        0
  3 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 18  1  0        0
  4 17  1  1        0
  3 19  1  6        0
  2 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  1  1  0        0
  4 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  3  1  0        0
 23 26  2  0        0
  5 27  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Peltatin

>  <Product number>
84075

>  <CAS number>
568-53-6

>  <Molecular formula>
C21H20O8

>  <Molecular weight>
400.38

>  <Class>
Phenylpropanes

>  <Occurrence>
Dysosma sp.
Linum sp.
Podophyllum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84075

>  <SMILES>
[H][C@]1(C(OC2)=O)[C@@]2([H])CC3=C([C@H]1C4=CC(OC)=C(O)C(OC)=C4)C=C5C(OCO5)=C3O

$$$$
C17H22ClNO2
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
    2.5795   -1.5494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -0.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
  7 13  1  6        0
  3 13  1  6        0
 13 14  1  0        0
 11 15  1  0        0
 11 16  2  0        0
 15 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 15  1  0        0
  5  2  1  0        0
M  END
>  <Reference Substance (en)>
Apoatropine hydrochloride

>  <Product number>
84088

>  <CAS number>
5978-81-4

>  <Molecular formula>
C17H21NO2 × HCl

>  <Molecular weight>
307.82

>  <Synonyms>
Atropamine hydrochloride; Atropyltropeine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Hyoscyamus sp.
Mandragora sp.
Scopolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84088

>  <SMILES>
O=C(C(C1=CC=CC=C1)=C)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2.Cl

$$$$
C7H12ClNO
  cdxl220010282517572D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.6046   -1.0742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    0.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  3  9  1  0        0
  6 10  2  0        0
M  END
>  <Reference Substance (en)>
Nortropinone hydrochloride

>  <Product number>
84089

>  <CAS number>
25602-68-0

>  <Molecular formula>
C7H11NO × HCl

>  <Molecular weight>
161.63

>  <Synonyms>
Desmethyltropinone hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84089

>  <SMILES>
O=C1CC2CCC(N2)C1.Cl

$$$$
C8H13NO2
  cdxl220010282517572D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -0.9726    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  1        0
  2  8  1  1        0
  8  9  1  0        0
  5 10  2  0        0
  1 11  1  1        0
M  END
>  <Reference Substance (en)>
6beta-Hydroxytropinone

>  <Product number>
84090

>  <CAS number>
5932-53-6

>  <Molecular formula>
C8H13NO2

>  <Molecular weight>
155.19

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.
Erythroxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84090

>  <SMILES>
CN1[C@H]2C[C@@H](O)[C@@H]1CC(C2)=O

$$$$
C20H31NO8
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -0.7187   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.5489    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.3739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4685    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  6        0
  2 23  1  0        0
 17 24  1  0        0
 10 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 27 29  1  0        0
 28 30  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Heliosupine N-oxide

>  <Product number>
84092

>  <CAS number>
31701-88-9

>  <Molecular formula>
C20H31NO8

>  <Molecular weight>
413.46

>  <Synonyms>
Cyanoglossophine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84092

>  <SMILES>
[H][C@]1(C(COC([C@](C(C)(O)C)(O)[C@@H](O)C)=O)=CC2)[N+]2([O-])CC[C@@H]1OC(/C(C)=C\C)=O

$$$$
C15H25NO6
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -1.6725   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -2.1677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  1        0
  2 23  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Echinatine N-oxide

>  <Product number>
84093

>  <CAS number>
20267-93-0

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anchusa sp.
Cynoglossum sp.
Eupatorium sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84093

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@@H](O)C)=O)=CC2)[N+]2([O-])CC[C@@H]1O

$$$$
C8H13NO
  cdxl220010282517572D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -1.3184    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  0        0
  2  8  1  0        0
  8  9  1  0        0
  5 10  2  0        0
M  END
>  <Reference Substance (en)>
Tropinone

>  <Product number>
84095

>  <CAS number>
532-24-1

>  <Molecular formula>
C8H13NO

>  <Molecular weight>
139.19

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84095

>  <SMILES>
CN1C2CCC1CC(C2)=O

$$$$
C8H15NO
  cdxl220010282517572D

 10 11  0  0  1  0  0  0  0  0999 V2000
   -1.3184    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  6        0
  2  8  1  6        0
  8  9  1  0        0
  5 10  1  1        0
M  END
>  <Reference Substance (en)>
Tropine

>  <Product number>
84096

>  <CAS number>
120-29-6

>  <Molecular formula>
C8H15NO

>  <Molecular weight>
141.21

>  <Synonyms>
Tropanol

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84096

>  <SMILES>
CN1[C@@H]2CC[C@H]1C[C@@H](O)C2

$$$$
C16H21NO4
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -3.1955   -0.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 15 20  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  6 12  1  6        0
  2 12  1  6        0
 12 13  1  0        0
 10 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 10  1  0        0
 16 19  1  0        0
M  END
>  <Reference Substance (en)>
Phyllalbine

>  <Product number>
84098

>  <CAS number>
4540-25-4

>  <Molecular formula>
C16H21NO4

>  <Molecular weight>
291.34

>  <Synonyms>
Vanilloyltropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Convolvulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84098

>  <SMILES>
O=C(C1=CC(OC)=C(O)C=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2

$$$$
C8H15NO
  cdxl220010282517572D

 10 11  0  0  1  0  0  0  0  0999 V2000
   -1.3184    0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  6  8  1  6        0
  2  8  1  6        0
  8  9  1  0        0
  5 10  1  6        0
M  END
>  <Reference Substance (en)>
Pseudotropine

>  <Product number>
84099

>  <CAS number>
135-97-7

>  <Molecular formula>
C8H15NO

>  <Molecular weight>
141.21

>  <Synonyms>
3-Pseudotropanol; 3beta-Tropanol; ?-Tropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84099

>  <SMILES>
CN1[C@@H]2CC[C@H]1C[C@H](O)C2

$$$$
C17H24ClNO3
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -1.0697   -1.5699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162    0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    1.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    0.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    1.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
  7 13  1  6        0
  3 13  1  6        0
 13 14  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 11 17  1  6        0
 16 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 16  1  0        0
M  END
>  <Reference Substance (en)>
Littorine hydrochloride

>  <Product number>
84100

>  <CAS number>
21956-47-8

>  <Molecular formula>
C17H23NO3 × HCl

>  <Molecular weight>
325.83

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Hyoscyamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84100

>  <SMILES>
O=C([C@H](O)CC1=CC=CC=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2.Cl

$$$$
C18H23NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  0        0
 19 22  1  6        0
 15 23  2  0        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
M  END
>  <Reference Substance (en)>
Riddelliine

>  <Product number>
84102

>  <CAS number>
23246-96-0

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84102

>  <SMILES>
[H][C@]1(C(COC([C@]2(CO)O)=O)=CC3)N3CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C18H23NO7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.5893    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.0939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6681   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    0.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  0        0
 19 22  1  6        0
 15 23  2  0        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
  2 28  1  0        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Riddelliine N-oxide

>  <Product number>
84103

>  <CAS number>
75056-11-0

>  <Molecular formula>
C18H23NO7

>  <Molecular weight>
365.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84103

>  <SMILES>
[H][C@]1(C(COC([C@]2(CO)O)=O)=CC3)[N+]3([O-])CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C17H19NO3
  cdxl220010282517572D

 21 24  0  0  1  0  0  0  0  0999 V2000
   -2.5306    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    0.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  6        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
  9 12  2  0        0
  6 13  1  1        0
 13  2  1  1        0
 13 14  1  0        0
 10 15  1  0        0
  1 16  1  1        0
  4 16  1  1        0
 15 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 15  1  0        0
M  END
>  <Reference Substance (en)>
Aposcopolamine

>  <Product number>
84104

>  <CAS number>
535-26-2

>  <Molecular formula>
C17H19NO3

>  <Molecular weight>
285.34

>  <Synonyms>
Apohyoscine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.
Hyoscyamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84104

>  <SMILES>
C=C(C1=CC=CC=C1)C(O[C@H]2C[C@@H]3[C@H](O4)[C@H]4[C@H](N3C)C2)=O

$$$$
C16H21NO3
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -2.8111   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -0.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  1        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  6 18  1  6        0
  2 18  1  6        0
 10 19  1  0        0
 19 20  1  0        0
M  END
>  <Reference Substance (en)>
Noratropine

>  <Product number>
84107

>  <CAS number>
16839-98-8

>  <Molecular formula>
C16H21NO3

>  <Molecular weight>
275.34

>  <Synonyms>
N-Demethylatropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84107

>  <SMILES>
O=C(C(CO)C1=CC=CC=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3)C2

$$$$
C16H19NO4
  cdxl220010282517572D

 21 24  0  0  1  0  0  0  0  0999 V2000
   -2.5061   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    1.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.4616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  5  8  1  6        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  6 18  1  1        0
  2 18  1  1        0
  1 19  1  1        0
  4 19  1  1        0
 10 20  1  6        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Norscopolamine

>  <Product number>
84109

>  <CAS number>
4684-28-0

>  <Molecular formula>
C16H19NO4

>  <Molecular weight>
289.33

>  <Synonyms>
Norhyoscine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Datura sp.
Duboisia sp.
Hyoscyamus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84109

>  <SMILES>
O=C([C@H](CO)C1=CC=CC=C1)O[C@H]2C[C@H]3[C@H](O4)[C@H]4[C@H](N3)C2

$$$$
C17H22BrNO5
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
    3.4651   -1.4920    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -1.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -1.0669    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -0.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  6        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  6        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 18  2  0        0
  7 19  1  1        0
  3 19  1  1        0
 19 20  1  0        0
  2 21  1  1        0
  5 21  1  1        0
 19 22  1  0        0
 11 23  1  0        0
 23 24  1  0        0
M  CHG  2  19   1  22  -1
M  END
>  <Reference Substance (en)>
Scopolamine N-oxide hydrobromide

>  <Product number>
84116

>  <CAS number>
6106-81-6

>  <Molecular formula>
C17H21NO5 × HBr

>  <Molecular weight>
400.26

>  <Synonyms>
Hyoscine N-oxide hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84116

>  <SMILES>
O=C([C@H](CO)C1=CC=CC=C1)O[C@H]2C[C@H]3[C@H](O4)[C@H]4[C@H]([N+]3([O-])C)C2.Br

$$$$
C16H22BrNO3
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.3589   -1.7556    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    0.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 18  2  0        0
  7 19  1  6        0
  3 19  1  6        0
 19 20  1  0        0
 11 21  1  0        0
M  END
>  <Reference Substance (en)>
Homatropine hydrobromide

>  <Product number>
84120

>  <CAS number>
51-56-9

>  <Molecular formula>
C16H21NO3 × HBr

>  <Molecular weight>
356.25

>  <Synonyms>
Mandelyltropeine hydrobromide; Tropine mandelate hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Atropa sp.
Datura sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84120

>  <SMILES>
O=C(C(O)C1=CC=CC=C1)O[C@@H]2C[C@@H]3CC[C@@H](N3C)C2.Br

$$$$
C17H24ClNO4
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
    3.0231    0.5782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    1.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -0.0675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3712   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.5159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  2  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  6  8  1  0        0
  7  8  1  0        0
  6  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 10 20  2  0        0
  7 21  1  6        0
  3 21  1  6        0
 21 22  1  0        0
 21 23  1  0        0
M  CHG  2  21   1  23  -1
M  END
>  <Reference Substance (en)>
Atropine N-oxide hydrochloride

>  <Product number>
84121

>  <CAS number>
4574-60-1

>  <Molecular formula>
C17H23NO4 × HCI

>  <Molecular weight>
341.83

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84121

>  <SMILES>
OCC(C1=CC=CC=C1)C(O[C@@H]2C[C@@H]3CC[C@@H]([N@@+]3([O-])C)C2)=O.Cl

$$$$
C29H34O14
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -0.3867   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -3.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 14 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
 19 17  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 22 26  1  1        0
 21 27  1  6        0
 20 28  1  1        0
 25 29  1  0        0
  3 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 34  1  0        0
 34 37  1  6        0
 33 38  1  6        0
 32 39  1  6        0
 31 40  1  1        0
 36 41  1  6        0
 13 42  1  0        0
M  END
>  <Reference Substance (en)>
Neodiosmin

>  <Product number>
84129

>  <CAS number>
38665-01-9

>  <Molecular formula>
C28H32O15

>  <Molecular weight>
608.54

>  <Synonyms>
Diosmetin 7-neohesperidoside; 3',5,7-Trihydroxy 4'-methoxyflavone 7-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84129

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)C4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C5=CC(O)=C(C=C5)OC)=C1

$$$$
C21H20O10
  cdxl220010282517572D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -4.6439    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  1  0        0
 27 28  2  0        0
 27 29  1  0        0
 30 31  1  0        0
  8 24  1  0        0
  9 27  1  1        0
 18 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 17 21  1  0        0
  2 22  1  0        0
  8 23  1  6        0
M  END
>  <Reference Substance (en)>
Cimicifugic acid F

>  <Product number>
84141

>  <CAS number>
220618-91-7

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84141

>  <SMILES>
O=C(/C=C/C1=CC(O)=C(C=C1)OC)O[C@@H]([C@@](CC2=CC=C(O)C=C2)(O)C(O)=O)C(O)=O

$$$$
C21H20O11
  cdxl220010282517572D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -4.6439    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0        0
 25 27  1  0        0
 28 29  2  0        0
 28 30  1  0        0
 31 32  1  0        0
  8 25  1  0        0
  9 28  1  1        0
 18 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 17 21  1  0        0
  3 22  1  0        0
  2 23  1  0        0
  8 24  1  6        0
M  END
>  <Reference Substance (en)>
Cimicifugic acid B

>  <Product number>
84142

>  <CAS number>
205114-66-5

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84142

>  <SMILES>
O=C(/C=C/C1=CC(O)=C(C=C1)OC)O[C@@H]([C@@](CC2=CC=C(O)C(O)=C2)(O)C(O)=O)C(O)=O

$$$$
C25H26N2O9
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
    2.7155    1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    3.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    3.0379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1444    1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    0.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.5371    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3062   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -2.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0        0
  5  7  1  0        0
  8  9  2  0        0
  8 10  1  0        0
  1  5  1  0        0
  2  8  1  0        0
  1  2  1  0        0
  1  3  1  1        0
  2  4  1  1        0
 37 38  1  0        0
 35 37  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 16  2  0        0
 15 14  2  0        0
 14 11  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 15  1  0        0
 18 19  2  0        0
 18 21  1  0        0
 19 23  1  0        0
 22 20  1  0        0
 20 21  2  0        0
 22 23  2  0        0
 22 25  1  0        0
 23 24  1  0        0
 24 27  1  0        0
 26 25  1  0        0
 26 27  1  0        0
 26 31  1  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  1  0        0
 27 32  1  6        0
 26 33  1  1        0
 31 34  1  6        0
 28 35  1  0        0
 35 36  2  0        0
M  CHG  2   7  -1  22   1
M  END
>  <Reference Substance (en)>
Serpentine hydrogen tartrate

>  <Product number>
84143

>  <CAS number>
58782-36-8

>  <Molecular formula>
C21H21N2O3 × C4H5O6

>  <Molecular weight>
498.48

>  <Synonyms>
3,4,5,6-Tetradehydroajmalicine hydrogen tartrate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Catharanthus sp.
Rauvolfia sp.
Vinca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84143

>  <SMILES>
O[C@H]([C@@H](O)C(O)=O)C([O-])=O.[H][C@]12CC3=[N+](C[C@]1([H])[C@H](C)OC=C2C(OC)=O)C=CC4=C3NC5=CC=CC=C54

$$$$
C44H70O23
  cdxl220010282517572D

 72 79  0  0  1  0  0  0  0  0999 V2000
   -0.8512    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -0.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -3.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -4.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -5.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -6.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    3.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    4.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    5.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    4.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    5.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    5.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    3.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    5.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    4.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    3.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    5.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    6.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    6.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -6.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -3.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -5.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6491   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    4.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -4.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
 12 18  1  6        0
 10 19  1  1        0
  5 20  1  6        0
  4 21  1  1        0
  3 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 23  1  1        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 30 31  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 36 38  1  6        0
 18 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 41 45  1  1        0
 45 46  1  0        0
 42 47  1  6        0
 43 48  1  1        0
 44 49  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 55 56  1  6        0
 54 57  1  1        0
 53 58  1  6        0
 52 59  1  1        0
 59 60  1  0        0
 38 61  1  0        0
 27 62  1  1        0
 62 63  1  0        0
 28 64  1  6        0
 29 65  1  1        0
 34 66  1  6        0
 35 67  1  1        0
 33 68  1  1        0
 50 69  1  6        0
 39 70  1  6        0
 32 71  1  1        0
  3 72  1  1        0
M  END
>  <Reference Substance (en)>
Rebaudioside E

>  <Product number>
84145

>  <CAS number>
63279-14-1

>  <Molecular formula>
C44H70O23

>  <Molecular weight>
967.01

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84145

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]5(C1)CC[C@]6([H])[C@@](C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@]8([H])[C@H](O)[C@@H](O
)[C@H](O)[C@@H](CO)O8)=O)(C)CCC[C@@]6(C)[C@]5([H])CC2

$$$$
C56H90O33
  cdxl220010282517572D

 96105  0  0  1  0  0  0  0  0999 V2000
   -2.3734   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -4.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -5.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -5.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -7.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -4.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -6.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -3.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -5.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147    0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292   -1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292   -2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -3.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    1.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    5.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    5.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    4.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    2.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    1.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    2.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    3.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    5.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    7.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    6.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    4.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    3.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
 12 18  1  6        0
 10 19  1  1        0
  5 20  1  6        0
  4 21  1  1        0
  3 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 23  1  1        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 30 31  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 36 38  1  6        0
 38 39  1  0        0
 27 40  1  1        0
 40 41  1  0        0
 28 42  1  6        0
 29 43  1  1        0
 34 44  1  6        0
 35 45  1  1        0
 33 46  1  1        0
 32 47  1  1        0
  3 48  1  1        0
 43 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 51 55  1  1        0
 55 56  1  0        0
 52 57  1  6        0
 53 58  1  1        0
 54 59  1  6        0
 49 60  1  6        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 18 61  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 67  1  0        0
 66 73  1  6        0
 73 68  1  0        0
 65 74  1  1        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 78  1  0        0
 78 79  1  0        0
 79 80  1  0        0
 80 75  1  0        0
 63 81  1  1        0
 81 82  1  0        0
 64 83  1  6        0
 77 84  1  1        0
 84 85  1  0        0
 78 86  1  6        0
 79 87  1  1        0
 80 88  1  6        0
 75 89  1  6        0
 68 90  1  1        0
 72 91  1  6        0
 91 92  1  0        0
 71 93  1  1        0
 70 94  1  6        0
 69 95  1  1        0
 61 96  1  6        0
M  END
>  <Reference Substance (en)>
Rebaudioside M

>  <Product number>
84146

>  <CAS number>
1220616-44-3

>  <Molecular formula>
C56H90O33

>  <Molecular weight>
1291.29

>  <Synonyms>
Rebaudioside X

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84146

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@@](C(O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@]%10([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O%10)=O)(C)CCC[C@@]7(C)[C@]6([H])CC2

$$$$
C27H46O
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.7101   -0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -2.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
  9 17  1  6        0
 10 18  1  1        0
 14 19  1  6        0
 13 20  1  1        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 23 25  1  6        0
 24 26  1  0        0
 24 27  1  6        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  1  0        0
M  END
>  <Reference Substance (en)>
Cholesterol

>  <Product number>
84148

>  <CAS number>
57-88-5

>  <Molecular formula>
C27H46O

>  <Molecular weight>
386.65

>  <Class>
Isoprenoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84148

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@H](C)CCCC(C)C)[H]

$$$$
C16H24ClNO5
  cdxl220010282517572D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.0312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5721    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.0224    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
  1 19  1  0        0
  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  1  0        0
 10 12  2  0        0
 11 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  CHG  2  15   1  23  -1
M  END
>  <Reference Substance (en)>
Sinapine chloride

>  <Product number>
84156

>  <CAS number>
6484-80-6

>  <Molecular formula>
C16H24NO5Cl

>  <Molecular weight>
345.82

>  <Synonyms>
Sinapic acid choline ester chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brassica sp.
Lepidium sp.
Nasturtium sp.
Raphanus sp.
Sinapis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84156

>  <SMILES>
OC(C(OC)=CC(/C=C/C(OCC[N+](C)(C)C)=O)=C1)=C1OC.[Cl-]

$$$$
C15H25NO5
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -1.6725   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
M  END
>  <Reference Substance (en)>
Rinderine

>  <Product number>
84162

>  <CAS number>
6029-84-1

>  <Molecular formula>
C15H25NO5

>  <Molecular weight>
299.36

>  <Synonyms>
O-Demethylheliotrine; Heliotridine trachelanthate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84162

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)N2CC[C@@H]1O

$$$$
C15H25NO6
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -1.6725   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.3427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -2.1677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
  2 23  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Rinderine N-oxide

>  <Product number>
84163

>  <CAS number>
137821-16-0

>  <Molecular formula>
C15H25NO6

>  <Molecular weight>
315.36

>  <Synonyms>
O-Demethylheliotrine N-oxide; Heliotridine trachelanthate N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84163

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)[N+]2([O-])CC[C@@H]1O

$$$$
C20H31NO7
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.5810   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -1.3427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3700   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    0.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.1677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4226    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  1        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  1        0
 14 22  1  1        0
  2 23  1  0        0
 10 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
 25 27  1  0        0
 25 28  2  0        0
 28 29  1  0        0
M  CHG  2   2   1  23  -1
M  END
>  <Reference Substance (en)>
Echiumine N-oxide

>  <Product number>
84164

>  <CAS number>
685554-68-1

>  <Molecular formula>
C20H31NO7

>  <Molecular weight>
397.46

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84164

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@H](O)C)=O)=CC2)[N+]2([O-])CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C20H18O6
  cdxl220010282517572D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    0.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -2.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  2  1  0        0
  5 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 12 16  1  6        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 20 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 15 26  2  0        0
M  END
>  <Reference Substance (en)>
Hinokinin

>  <Product number>
84166

>  <CAS number>
26543-89-5

>  <Molecular formula>
C20H18O6

>  <Molecular weight>
354.35

>  <Synonyms>
Cubebinolide; Dihydroisohibalactone

>  <Class>
Phenylpropanes

>  <Occurrence>
Acanthopanax sp.
Aristolochia sp.
Callitris sp.
Cinnamomum sp.
Linum sp.
Piper sp.
Thujopsis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84166

>  <SMILES>
O=C1OC[C@H](CC2=CC=C(OCO3)C3=C2)[C@H]1CC4=CC(OCO5)=C5C=C4

$$$$
C30H40O6
  cdxl220010282517572D

 45 51  0  0  1  0  0  0  0  0999 V2000
   -0.1381    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -1.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    1.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    1.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -2.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    2.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    1.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  5  1  0        0
  1  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 13  1  0        0
  6 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  7  1  0        0
 17 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 18  1  0        0
  3 25  1  0        0
  4 26  1  6        0
  5 27  1  6        0
  8 28  1  0        0
  7 29  1  6        0
 21 30  1  1        0
 21 31  1  6        0
 18 32  1  6        0
 24 33  1  6        0
 23 34  2  0        0
 17 35  1  1        0
  6 36  1  1        0
 36 37  2  0        0
  8 37  1  1        0
 36 38  1  0        0
  1 39  1  1        0
  9 40  1  6        0
  9 41  1  1        0
 13 42  1  6        0
 12 43  1  1        0
 14 44  1  1        0
 15 45  2  0        0
M  END
>  <Reference Substance (en)>
Absinthin

>  <Product number>
84170

>  <CAS number>
1362-42-1

>  <Molecular formula>
C30H40O6

>  <Molecular weight>
496.64

>  <Class>
Isoprenoids

>  <Occurrence>
Artemisia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84170

>  <SMILES>
CC1=C2[C@@]([C@](O)(C)CC[C@]([C@@H]3C)([H])[C@]2([H])OC3=O)([H])[C@]4([H])[C@@]1([H])[C@]([C@](OC([C@H]5C)=O)([H])[C@@]5([H])CC[C@]6(C)O)(C(C)=C7)[C@@]6([H])[C@@]47[H]

$$$$
C22H36O7
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -1.0087    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    1.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -0.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    1.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    2.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    1.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12  6  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  2  1  0        0
 14 16  1  1        0
 15 17  1  0        0
 15 18  1  0        0
  2 19  1  1        0
  3 20  1  1        0
  1 21  1  6        0
  7 22  1  6        0
  5 23  1  6        0
 10 23  1  6        0
  9 24  1  6        0
  9 25  1  1        0
 10 26  1  0        0
 23 27  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
 28 23  1  0        0
  7 32  1  1        0
  6 33  1  1        0
  8  5  1  0        0
 12 11  1  0        0
M  END
>  <Reference Substance (en)>
Grayanotoxine I

>  <Product number>
84178

>  <CAS number>
4720-09-6

>  <Molecular formula>
C22H36O7

>  <Molecular weight>
412.52

>  <Synonyms>
Acetylandromedol; Andromedotoxin; Rhodotoxin

>  <Class>
Isoprenoids

>  <Occurrence>
Kalmia sp.
Rhododendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/grayanotoxin-i-84178

>  <SMILES>
O[C@H](C1(C)C)C[C@]2([H])[C@]1(O)[C@H](O)C[C@@](C[C@](O)(C)[C@]3([H])CC4)([C@@]3(OC(C)=O)[H])[C@]4([H])[C@@]2(C)O

$$$$
C27H30O14
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -3.5724   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    3.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    3.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 16 15  1  6        0
 10 17  2  0        0
  7 18  2  0        0
  6 19  1  0        0
  2 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 26 27  1  1        0
 27 28  1  0        0
 21 29  1  6        0
 23 30  1  6        0
 24 31  1  0        0
 31 14  1  0        0
 16 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 16  1  0        0
 35 37  1  1        0
 34 38  1  6        0
 33 39  1  1        0
 32 40  1  1        0
 22 41  1  1        0
M  END
>  <Reference Substance (en)>
Glucofrangulin A

>  <Product number>
84189

>  <CAS number>
21133-53-9

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84189

>  <SMILES>
O=C1C2=C(C=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(C5=CC(C)=CC(O)=C51)=O

$$$$
C26H28O14
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -3.3269   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -3.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    2.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    4.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414    1.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    1.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -4.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -4.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735   -2.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -2.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 16 15  1  1        0
 10 17  2  0        0
  7 18  2  0        0
  6 19  1  0        0
  2 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 26 27  1  1        0
 27 28  1  0        0
 21 29  1  6        0
 23 30  1  6        0
 24 31  1  1        0
 31 14  1  0        0
 22 32  1  1        0
 16 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 16  1  0        0
 16 37  1  6        0
 33 38  1  6        0
 33 39  1  1        0
 39 40  1  0        0
M  END
>  <Reference Substance (en)>
Glucofrangulin B

>  <Product number>
84190

>  <CAS number>
14062-59-0

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.49

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84190

>  <SMILES>
O=C1C2=C(C=C(O[C@@]3(O)[C@@](O)(CO)COC3)C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(C5=CC(C)=CC(O)=C51)=O

$$$$
C18H14O9
  cdxl220010282517572D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.3678   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -0.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    2.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -2.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -1.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -1.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  2  0        0
 26 28  1  0        0
  9 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  2  1  0        0
  5 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15  6  1  0        0
  4 16  2  0        0
 11 17  1  0        0
 17 18  1  0        0
 10 19  1  0        0
  8 20  1  0        0
 15 21  1  0        0
 21 22  2  0        0
 14 23  1  0        0
 12 24  1  0        0
 21 25  1  0        0
M  END
>  <Reference Substance (en)>
Protocetraric acid

>  <Product number>
84191

>  <CAS number>
489-51-0

>  <Molecular formula>
C18H14O9

>  <Molecular weight>
374.30

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cetraria sp.
Parmelia sp.
Usnea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84191

>  <SMILES>
O=C1OC2=C(C(C)=C(C(O)=C2CO)C(O)=O)OC3=C1C(C)=CC(O)=C3C=O

$$$$
C36H48O19
  cdxl220010282517572D

 57 61  0  0  1  0  0  0  0  0999 V2000
   -5.3585   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -2.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -3.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -4.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    3.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    3.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    3.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    4.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
 10  9  1  1        0
  2 11  1  0        0
  3 12  1  0        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 10  1  0        0
 17 18  1  6        0
 16 19  1  0        0
 15 20  1  6        0
 14 21  1  1        0
 21 22  1  0        0
 20 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 24 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 29 33  1  0        0
 30 34  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 36 41  1  6        0
 41 42  1  0        0
 35 43  1  6        0
 40 44  1  1        0
 39 45  1  6        0
 37 19  1  0        0
 42 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 42  1  0        0
 42 51  1  6        0
 47 52  1  1        0
 48 53  1  1        0
 49 54  1  1        0
 50 55  1  6        0
 52 56  1  0        0
 37 57  1  6        0
M  END
>  <Reference Substance (en)>
Teupolioside

>  <Product number>
84192

>  <CAS number>
143617-02-1

>  <Molecular formula>
C35H46O20

>  <Molecular weight>
786.73

>  <Synonyms>
Lamiuside A; Lamalboside

>  <Class>
Phenylpropanes

>  <Occurrence>
Ajuga sp.
Lamium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84192

>  <SMILES>
OC1=CC=C(CCO[C@@H]2O[C@H](CO)[C@@H](OC(/C=C/C3=CC(O)=C(O)C=C3)=O)C(O[C@@]4([H])[C@H](O[C@]5([H])C[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H]2O)C=C1O

$$$$
C27H30O15
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -1.0646   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  4  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  1        0
 23 28  1  1        0
 24 29  1  6        0
 26 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 37  1  0        0
 36 38  1  6        0
 35 39  1  1        0
 33 40  1  1        0
 31 41  1  6        0
 34 42  1  6        0
 40 43  1  0        0
M  END
>  <Reference Substance (en)>
Vitexin 2''-glucoside

>  <Product number>
84193

>  <CAS number>
61360-94-9

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.52

>  <Synonyms>
Flavosativaside; 2''-Glucosylvitexin; 4',5,7-Trihydroxyflavone 8-C-(2''-glucosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Alternanthera sp.
Crataegus sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84193

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O

$$$$
C22H24O7
  cdxl220010282517572D

 29 32  0  0  1  0  0  0  0  0999 V2000
   -2.4685    0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
  3 24  1  0        0
  4 26  1  0        0
  5 28  1  0        0
 11  1  2  0        0
  2  7  1  0        0
  3  2  2  0        0
  4  3  1  0        0
  5  4  2  0        0
  6  5  1  0        0
  7  6  2  0        0
  8  7  1  0        0
 12  8  1  1        0
  9 13  1  0        0
 10  9  1  0        0
 11 10  1  0        0
 12 11  1  0        0
 13 12  1  0        0
 13 14  1  6        0
 19 14  1  0        0
 15 22  1  0        0
 16 15  1  0        0
 17 16  1  0        0
 23 17  1  0        0
 18 23  1  0        0
 19 18  2  0        0
 20 19  1  0        0
 21 20  2  0        0
 22 21  1  0        0
 23 22  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Yatein

>  <Product number>
84194

>  <CAS number>
40456-50-6

>  <Molecular formula>
C22H24O7

>  <Molecular weight>
400.42

>  <Synonyms>
(-)-Deoxypodorhizone; Dihydroanhydropodorhizol

>  <Class>
Phenylpropanes

>  <Occurrence>
Anthriscus sp.
Hernandia sp.
Juniperus sp.
Linum sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84194

>  <SMILES>
O=C1OC[C@H](CC(C=C2)=CC3=C2OCO3)[C@H]1CC(C=C4OC)=CC(OC)=C4OC

$$$$
C30H44O16S2(-2)
  cdxl220010282517572D

 52 56  0  0  1  0  0  0  0  0999 V2000
   -0.0412    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    0.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.2769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.6894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    2.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -2.0374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.6249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -2.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -2.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  2  0        0
 50 52  1  0        0
  3 50  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  1 15  1  1        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 17 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  0        0
 18 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  2  0        0
 30 33  2  0        0
 20 34  1  6        0
 34 35  1  0        0
 19 36  1  1        0
 16 37  1  1        0
  5 38  1  6        0
 10 39  1  1        0
  4 40  1  1        0
  9 41  1  0        0
 12 42  1  0        0
 42 43  2  0        0
 41 44  1  6        0
 12 45  1  6        0
 41 42  1  0        0
 46 47  1  0        0
 46 48  2  0        0
 46 49  2  0        0
 46 36  1  0        0
M  CHG  2  31  -1  47  -1
M  END
>  <Reference Substance (en)>
Atractyloside

>  <Product number>
84195

>  <CAS number>
17754-44-8

>  <Molecular formula>
C30H44O16S2K2

>  <Molecular weight>
802.99

>  <Synonyms>
Atractylic acid dipotassium salt; Atractylin dipotassium salt; Potassium atractylate

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylis sp.
Callilepis sp.
Wedelia sp.
Xanthium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84195

>  <SMILES>
O=C(CC(C)C)O[C@H]([C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](CO)O1)[C@]1([H])O[C@@H]2C[C@H]([C@](CC[C@]3([C@H]4O)[C@@]5([H])CC[C@](C4=C)([H])C3)([H])[C@@]5(C)C2)C(O)=O

$$$$
C31H44O18S2(-2)
  cdxl220010282517572D

 55 59  0  0  1  0  0  0  0  0999 V2000
   -0.0412    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    0.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.2769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.6894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -2.0374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.6249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0114   -2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    2.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -2.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -1.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -2.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  2  0        0
 50 52  1  0        0
 53 54  2  0        0
 53 55  1  0        0
  3 50  1  0        0
  3 53  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  1 15  1  1        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 17 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  0        0
 18 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  2  0        0
 30 33  2  0        0
 20 34  1  6        0
 34 35  1  0        0
 19 36  1  1        0
  5 37  1  6        0
  9 38  1  0        0
 12 39  1  0        0
 39 40  2  0        0
 38 41  1  6        0
 38 39  1  0        0
 42 43  1  0        0
 42 44  2  0        0
 42 45  2  0        0
 42 36  1  0        0
 16 46  1  1        0
  4 47  1  1        0
 10 48  1  1        0
 12 49  1  6        0
M  CHG  2  31  -1  43  -1
M  END
>  <Reference Substance (en)>
Carboxyatractyloside

>  <Product number>
84196

>  <CAS number>
33286-30-5

>  <Molecular formula>
C31H44O18S2K2

>  <Molecular weight>
847.00

>  <Synonyms>
Gummiferin

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylis sp.
Callilepis sp.
Wedelia sp.
Xanthium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84196

>  <SMILES>
O=C(CC(C)C)O[C@H]([C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](CO)O1)[C@]1([H])O[C@@H]2CC([C@](CC[C@]3([C@H]4O)[C@@]5([H])CC[C@](C4=C)([H])C3)([H])[C@@]5(C)C2)(C(O)=O)C(O)=O

$$$$
C15H24O9
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -0.3923   -1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -2.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  6 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 17 18  1  0        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
 11 22  1  6        0
  5 23  1  1        0
  4 24  1  1        0
  7 25  1  1        0
  9 26  1  1        0
  9 27  1  6        0
M  END
>  <Reference Substance (en)>
Ajugol

>  <Product number>
84198

>  <CAS number>
52949-83-4

>  <Molecular formula>
C15H24O9

>  <Molecular weight>
348.35

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Cistanche sp.
Leonurus sp.
Rehmannia sp.
Scrophularia sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84198

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@H](O)C[C@]3(C)O)([H])C=CO2

$$$$
C30H48O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -3.6513   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654   -1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    0.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    2.7283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  2  0        0
  3 16  1  0        0
  3 17  1  0        0
  5 18  1  1        0
  9 19  1  1        0
 12 20  1  1        0
 14 21  1  1        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 27  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 24 28  1  1        0
 10 29  1  6        0
  6 30  1  6        0
 25 31  1  6        0
 14 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 13  2  0        0
 27 35  1  0        0
 27 36  1  0        0
 22 34  1  0        0
 22 37  1  6        0
M  END
>  <Reference Substance (en)>
Alisol B

>  <Product number>
84199

>  <CAS number>
18649-93-9

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.70

>  <Synonyms>
16-Deoxoalisol C

>  <Class>
Isoprenoids

>  <Occurrence>
Alisma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84199

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC[C@@]3(C)[C@@]2([H])[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@]5([H])C(C)(C)O5)CC[C@]34C)([H])C1(C)C

$$$$
C19H18O
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  1  0        0
 11 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
M  END
>  <Reference Substance (en)>
Alnustone

>  <Product number>
84200

>  <CAS number>
33457-62-4

>  <Molecular formula>
C19H18O

>  <Molecular weight>
262.35

>  <Synonyms>
1,7-Diphenyl 4,6-heptadiene 3-one

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Alpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84200

>  <SMILES>
O=C(CCC1=CC=CC=C1)/C=C/C=C/C2=CC=CC=C2

$$$$
C47H74O18
  cdxl220010282517572D

 70 77  0  0  1  0  0  0  0  0999 V2000
   -6.1043    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875    1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    2.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    3.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101   -1.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -1.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -3.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301   -3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -4.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -4.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -4.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -5.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   -2.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    4.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    3.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    4.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    2.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    3.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    4.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    4.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    1.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 68 69  2  0        0
 68 70  1  0        0
 50 68  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  2  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  1 23  1  0        0
  1 24  1  0        0
  5 25  1  6        0
  6 26  1  6        0
 10 27  1  1        0
 13 28  1  1        0
 14 29  1  6        0
 17 30  1  6        0
 18 31  1  1        0
 19 32  1  0        0
 19 33  1  0        0
 20 34  1  6        0
 26 35  1  0        0
 26 36  2  0        0
 37 35  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  1        0
 41 44  1  1        0
 40 45  1  6        0
 42 46  1  6        0
 43 47  1  0        0
 34 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 52 54  1  1        0
 51 55  1  6        0
 53 56  1  6        0
 48 57  1  6        0
 55 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 58  1  0        0
 60 63  1  6        0
 63 64  1  0        0
 61 65  1  1        0
 62 66  1  6        0
 58 67  1  6        0
M  END
>  <Reference Substance (en)>
Araloside A

>  <Product number>
84201

>  <CAS number>
7518-22-1

>  <Molecular formula>
C47H74O18

>  <Molecular weight>
927.08

>  <Synonyms>
Chikusetsusaponin IV; Oleanoside E

>  <Class>
Isoprenoids

>  <Occurrence>
Aralia sp.
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84201

>  <SMILES>
CC1(C)CC[C@@](CC[C@]2(C)C3=CC[C@@]4([H])[C@@]2(C)CC[C@]5([H])[C@]4(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O[C@]7([H])O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(O)=O)C5(C)C)(C(O[C@@H]8O[C@H](CO)[C@@H](O
)[C@H](O)[C@H]8O)=O)[C@@]3([H])C1

$$$$
C18H24O12
  cdxl220010282517572D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -0.2775   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -2.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0        0
 31 33  1  0        0
  3 31  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  6 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 17 18  1  0        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
 11 22  1  6        0
  5 23  1  1        0
  4 24  1  1        0
  9 25  1  0        0
 25 26  1  0        0
  7 27  1  6        0
 26 28  1  0        0
 28 29  2  0        0
 28 30  1  0        0
M  END
>  <Reference Substance (en)>
Asperulosidic acid

>  <Product number>
84202

>  <CAS number>
25368-11-0

>  <Molecular formula>
C18H24O12

>  <Molecular weight>
432.38

>  <Class>
Isoprenoids

>  <Occurrence>
Galium sp.
Hedyotis sp.
Morinda sp.
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84202

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@@H](O)C=C3COC(C)=O)([H])C(C(O)=O)=CO2

$$$$
C19H18O8
  cdxl220010282517572D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
  8 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  2 10  1  0        0
  3 11  1  0        0
  4 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 14  1  0        0
 20 21  1  0        0
 16 22  1  0        0
 17 23  1  0        0
 23 24  2  0        0
 18 25  1  0        0
M  END
>  <Reference Substance (en)>
Atranorin

>  <Product number>
84203

>  <CAS number>
479-20-9

>  <Molecular formula>
C19H18O8

>  <Molecular weight>
374.34

>  <Synonyms>
Atranoric acid; Parmelin; Parmelin acid; Usnarin; Usnarin acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Cladina sp.
Cladonia sp.
Evernia sp.
Parmelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84203

>  <SMILES>
CC1=CC(OC(C2=C(O)C(C=O)=C(O)C=C2C)=O)=C(C)C(O)=C1C(OC)=O

$$$$
C20H26O5
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    0.3407    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -0.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
  5 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  6  1  0        0
  4 14  1  6        0
  5 15  1  6        0
  2 16  1  6        0
  1 17  1  6        0
 13 18  2  0        0
  9 19  2  0        0
  8 20  1  1        0
  6 21  1  1        0
 22 23  1  0        0
 22 24  2  0        0
 22 25  1  0        0
 23 26  1  0        0
 23 27  2  0        0
 27 28  1  0        0
  7 25  1  6        0
M  END
>  <Reference Substance (en)>
Brevilin A

>  <Product number>
84204

>  <CAS number>
16503-32-5

>  <Molecular formula>
C20H26O5

>  <Molecular weight>
346.42

>  <Synonyms>
6-Angeloylplenolin; Brevelin A

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.
Centipeda sp.
Helenium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84204

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(/C(C)=C\C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$
C42H66O14
  cdxl220010282517572D

 60 66  0  0  1  0  0  0  0  0999 V2000
   -2.8528   -0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    1.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    0.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -2.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -0.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -1.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -2.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -0.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -2.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -2.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098    0.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    0.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -1.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
 21 27  1  0        0
 21 28  1  0        0
  6 29  1  6        0
  3 30  1  0        0
  3 31  1  0        0
  2 32  1  1        0
 14 33  1  6        0
  9 34  1  6        0
 26 35  1  0        0
 26 36  2  0        0
 37 35  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 42 43  1  6        0
 41 44  1  1        0
 40 45  1  6        0
 39 46  1  1        0
 46 47  1  0        0
 32 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 51 54  1  6        0
 53 55  1  6        0
 48 56  1  6        0
 50 57  1  1        0
 57 58  1  0        0
 57 59  2  0        0
 52 60  1  1        0
M  END
>  <Reference Substance (en)>
Chikusetsusaponin IVa

>  <Product number>
84205

>  <CAS number>
51415-02-2

>  <Molecular formula>
C42H66O14

>  <Molecular weight>
794.97

>  <Synonyms>
Calenduloside F; Momordin IIb; Oleanolic acid 3-glucuronide 28-glucoside; Silphioside G

>  <Class>
Isoprenoids

>  <Occurrence>
Acanthopanax sp.
Achyranthes sp.
Chenopodium sp.
Gardenia sp.
Hemsleya sp.
Ilex sp.
Panax sp.
Phytolacca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84205

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C5[C@@]4(C)CC[C@]6(C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])CC(C)(C)CC6

$$$$
C21H20O9
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    3.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    3.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 10 15  2  0        0
  7 16  2  0        0
  6 17  1  0        0
  2 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 19 27  1  6        0
 21 28  1  6        0
 22 29  1  1        0
 29 14  1  0        0
 20 30  1  1        0
M  END
>  <Reference Substance (en)>
Chrysophanol 8-glucoside

>  <Product number>
84206

>  <CAS number>
13241-28-6

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.38

>  <Synonyms>
Pulmatin

>  <Class>
Quinones

>  <Occurrence>
Asphodelus sp.
Cassia sp.
Rheum sp.
Rhodiola sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84206

>  <SMILES>
O=C1C2=C(C=CC=C2O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(C4=CC(C)=CC(O)=C41)=O

$$$$
C17H24O11
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -0.2775   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    3.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -2.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 28 30  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  6 10  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 17 18  1  0        0
 14 19  1  6        0
 15 20  1  1        0
 16 21  1  6        0
 11 22  1  6        0
  5 23  1  1        0
  4 24  1  1        0
  9 25  1  0        0
 25 26  1  0        0
  7 27  1  6        0
  3 28  1  0        0
 28 29  2  0        0
M  END
>  <Reference Substance (en)>
Deacetylasperulosidic acid methyl ester

>  <Product number>
84207

>  <CAS number>
52613-28-2

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Synonyms>
6alpha-Hydroxygeniposide; Methyl deactylasperulosidate

>  <Class>
Isoprenoids

>  <Occurrence>
Gardenia sp.
Hedyotis sp.
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84207

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@@]1([H])O[C@H]2[C@@]3([H])[C@@]([C@@H](O)C=C3CO)([H])C(C(OC)=O)=CO2

$$$$
C14H14O4
  cdxl220010282517572D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -2.1845    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  1  0        0
 13 16  1  0        0
 12 17  1  1        0
  1 18  2  0        0
M  END
>  <Reference Substance (en)>
Decursinol

>  <Product number>
84208

>  <CAS number>
23458-02-8

>  <Molecular formula>
C14H14O4

>  <Molecular weight>
246.26

>  <Synonyms>
Smyrinol

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84208

>  <SMILES>
CC(O1)(C)[C@@H](O)CC(C1=C2)=CC3=C2OC(C=C3)=O

$$$$
C19H20O5
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.2150    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  1  0        0
 13 16  1  0        0
 12 17  1  1        0
  1 18  2  0        0
 17 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  2  0        0
 20 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Decursinol angelate

>  <Product number>
84209

>  <CAS number>
130848-06-5

>  <Molecular formula>
C19H20O5

>  <Molecular weight>
328.36

>  <Synonyms>
Acutilobin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84209

>  <SMILES>
CC(O1)(C)[C@@H](OC(/C(C)=C\C)=O)CC(C1=C2)=CC3=C2OC(C=C3)=O

$$$$
C20H30O4
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  5 11  1  1        0
  4 12  1  6        0
  7 13  1  0        0
 13 14  1  0        0
  7 15  1  6        0
  8 16  1  1        0
  1 17  2  0        0
  6 18  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 20  2  0        0
 21 25  2  0        0
M  END
>  <Reference Substance (en)>
14-Deoxyandrographolide

>  <Product number>
84210

>  <CAS number>
4176-97-0

>  <Molecular formula>
C20H30O4

>  <Molecular weight>
334.45

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84210

>  <SMILES>
C[C@]1([C@@H]2CCC3=CCOC3=O)[C@]([C@@](CO)(C)[C@H](O)CC1)([H])CCC2=C

$$$$
C17H14O4
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7849    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
  1 18  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
5,7-Dimethoxyflavone

>  <Product number>
84211

>  <CAS number>
21392-57-4

>  <Molecular formula>
C17H14O4

>  <Molecular weight>
282.29

>  <Synonyms>
Chrysin dimethyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Kaempferia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84211

>  <SMILES>
O=C1C2=C(C=C(C=C2OC(C3=CC=CC=C3)=C1)OC)OC

$$$$
C18H19NO4
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.5005    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 11 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  2  0        0
  6  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19  1  1  0        0
 17 20  1  0        0
 12 21  1  0        0
M  END
>  <Reference Substance (en)>
N-trans-Feruloyltyramine

>  <Product number>
84212

>  <CAS number>
66648-43-9

>  <Molecular formula>
C18H19NO4

>  <Molecular weight>
313.35

>  <Synonyms>
Alfrutamide; Moupinamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Acorus sp.
Capsicum sp.
Corydalis sp.
Dendrobium sp.
Lycium sp.
Piper sp.
Polygonum sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84212

>  <SMILES>
O=C(/C=C/C1=CC(OC)=C(O)C=C1)NCCC2=CC=C(O)C=C2

$$$$
C30H42O7
  cdxl220010282517572D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.9927   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    0.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 24 37  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  2  0        0
  5 19  1  1        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 11 25  1  6        0
 20 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
 14 29  2  0        0
 17 30  1  6        0
 12 31  1  1        0
  4 32  1  6        0
  8 33  1  1        0
 15 34  2  0        0
 22 35  2  0        0
 24 36  1  0        0
M  END
>  <Reference Substance (en)>
Ganoderic acid D

>  <Product number>
84214

>  <CAS number>
108340-60-9

>  <Molecular formula>
C30H42O7

>  <Molecular weight>
514.65

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84214

>  <SMILES>
O=C1CC[C@@]2(C)[C@](C[C@H](O)C([C@@](C(C[C@]3([H])[C@H](C)CC(CC(C)C(O)=O)=O)=O)(C)[C@]3(C)C4)=C2C4=O)([H])C1(C)C

$$$$
C12H20KNO9S3
  cdxl220010282517572D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.4097   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3048    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    1.2250    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  6        0
  7  8  1  0        0
  3  9  1  1        0
  2 10  1  6        0
  1 11  1  1        0
  6 12  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 17 24  2  0        0
 17 25  2  0        0
M  CHG  2  18  -1  26   1
M  END
>  <Reference Substance (en)>
Glucoraphasatin potassium salt

>  <Product number>
84216

>  <CAS number>
245550-64-5 

>  <Molecular formula>
C12H20NO9S3K

>  <Molecular weight>
457.58

>  <Synonyms>
4-Methylthio 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Raphanus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84216

>  <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](S/C(CC/C=C/SC)=N/OS([O-])(=O)=O)O1.[K+]

$$$$
C33H40O19
  cdxl220010282517572D

 53 58  0  0  1  0  0  0  0  0999 V2000
   -1.0851   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -2.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -0.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -3.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -2.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220    0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -3.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093    3.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -2.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -1.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
 19 17  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  1        0
 22 26  1  6        0
 21 27  1  1        0
 20 28  1  1        0
 14 29  1  0        0
  3 30  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 34  1  0        0
 34 37  1  6        0
 33 38  1  6        0
 32 39  1  1        0
 31 40  1  6        0
 36 41  1  1        0
 41 42  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
  8 49  1  0        0
 48 50  1  1        0
 47 51  1  6        0
 46 52  1  1        0
 45 53  1  1        0
 44 49  1  6        0
M  END
>  <Reference Substance (en)>
Grosvenorine

>  <Product number>
84217

>  <CAS number>
156980-60-8

>  <Molecular formula>
C33H40O19

>  <Molecular weight>
740.66

>  <Synonyms>
Kaempferol 3-rhamnoside 7-(2''-glucosylrhamnoside); 3,4',5,7-Tetrahydroxyflavone 3-rhamnoside 7-(2''-glucosylrhamnoside)

>  <Class>
Flavonoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84217

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2OC(C5=CC=C(O)C=C5)=C1O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O

$$$$
C53H86O22
  cdxl220010282517572D

 80 88  0  0  1  0  0  0  0  0999 V2000
   -3.3156    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    3.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    2.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    4.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    3.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    3.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    5.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    5.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292    1.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    2.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040    3.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    3.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    3.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    1.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    0.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1726    2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1726    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581    0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    1.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -0.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -4.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -3.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -3.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -2.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -3.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -5.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -4.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
 21 27  1  0        0
 21 28  1  0        0
  6 29  1  6        0
  2 30  1  1        0
 14 31  1  6        0
  9 32  1  6        0
 26 33  1  0        0
 26 34  2  0        0
 35 33  1  1        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 40 41  1  6        0
 39 42  1  1        0
 38 43  1  6        0
 37 44  1  1        0
 44 45  1  0        0
 30 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 49 52  1  1        0
 51 53  1  6        0
 46 54  1  6        0
 50 55  1  1        0
 56 45  1  6        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 56  1  0        0
 58 62  1  6        0
 57 63  1  1        0
 60 64  1  6        0
 64 65  1  0        0
 66 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 66  1  0        0
 70 72  1  0        0
 71 73  1  1        0
 66 74  1  1        0
 67 75  1  6        0
 68 76  1  1        0
 59 72  1  1        0
 70 77  1  1        0
  3 78  1  0        0
 78 79  1  0        0
  3 80  1  1        0
M  END
>  <Reference Substance (en)>
Hederacoside D

>  <Product number>
84218

>  <CAS number>
760961-03-3

>  <Molecular formula>
C53H86O22

>  <Molecular weight>
1075.24

>  <Class>
Isoprenoids

>  <Occurrence>
Caulophyllum sp.
Hedera sp.
Pulsatilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84218

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)[C@](CO)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C5[C@@]4(C)CC[C@]6(C(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@]9([H])O[C@@H](C)[C@H](O)[C@@H](O
)[C@H]9O)[C@@H](CO)O8)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])CC(C)(C)CC6

$$$$
C22H24O9
  cdxl220010282517572D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.1400   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -2.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    2.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 30 31  1  0        0
  1 18  1  0        0
  3 20  1  0        0
 14 22  1  0        0
 15 24  1  0        0
  2 26  1  0        0
  4 28  1  0        0
  8 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
3,3',4',5,6,7,8-Heptamethoxyflavone

>  <Product number>
84219

>  <CAS number>
1178-24-1

>  <Molecular formula>
C22H24O9

>  <Molecular weight>
432.42

>  <Synonyms>
3-Methoxynobiletin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Croton sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84219

>  <SMILES>
O=C1C2=C(C(OC)=C(C(OC)=C2OC(C3=CC=C(C(OC)=C3)OC)=C1OC)OC)OC

$$$$
C48H82O20
  cdxl220010282517572D

 73 80  0  0  1  0  0  0  0  0999 V2000
   -1.8275    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -0.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    0.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    0.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -0.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    0.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953    2.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284    3.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573    3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    3.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    4.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    2.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -2.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -2.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -2.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -0.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866   -1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866   -3.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -4.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -2.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -3.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -4.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -3.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  5 19  1  1        0
 10 20  1  1        0
  6 21  1  6        0
  2 22  1  1        0
 14 23  1  6        0
  9 24  1  6        0
 22 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 28 31  1  6        0
 30 32  1  6        0
 25 33  1  6        0
 29 34  1  1        0
  3 35  1  0        0
 35 36  1  0        0
  3 37  1  1        0
 18 38  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 18 42  1  6        0
 13 43  1  1        0
 17 44  1  1        0
 40 45  1  0        0
 45 46  1  0        0
 45 47  1  1        0
 46 48  1  0        0
 40 49  1  6        0
 27 50  1  1        0
 50 51  1  0        0
 32 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 52  1  0        0
 53 58  1  1        0
 54 59  1  6        0
 55 60  1  1        0
 56 61  1  6        0
 61 62  1  0        0
 63 36  1  6        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 68  1  0        0
 68 63  1  0        0
 64 69  1  1        0
 65 70  1  6        0
 66 71  1  1        0
 67 72  1  6        0
 72 73  1  0        0
M  END
>  <Reference Substance (en)>
Hosenkoside A

>  <Product number>
84220

>  <CAS number>
156791-82-1

>  <Molecular formula>
C48H82O20

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84220

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)(C)[C@]1([H])CC[C@]6(C)[C@]2([H])CC[C@@]7([H])[C@
@]6(C)CC[C@]8(CO[C@@]([C@@H](C)CO)([H])CC8)[C@@H]7O

$$$$
C48H82O20
  cdxl220010282517572D

 73 80  0  0  1  0  0  0  0  0999 V2000
   -3.5907    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    0.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    1.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476    0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621    0.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -1.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    2.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    3.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    3.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    3.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    3.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476    2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353   -2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -2.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497   -3.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1208   -4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -4.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    3.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    2.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    3.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    2.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  5 19  1  1        0
 10 20  1  1        0
  6 21  1  6        0
  2 22  1  1        0
 14 23  1  6        0
  9 24  1  6        0
 22 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 28 31  1  6        0
 30 32  1  6        0
 25 33  1  6        0
 29 34  1  1        0
  3 35  1  0        0
 35 36  1  0        0
  3 37  1  1        0
 18 38  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 18 42  1  6        0
 13 43  1  1        0
 17 44  1  1        0
 27 45  1  1        0
 45 46  1  0        0
 32 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 48 53  1  1        0
 49 54  1  6        0
 50 55  1  1        0
 51 56  1  6        0
 56 57  1  0        0
 59 58  1  1        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 64 65  1  6        0
 63 66  1  1        0
 62 67  1  6        0
 61 68  1  1        0
 68 69  1  0        0
 40 70  1  1        0
 40 71  1  0        0
 71 72  1  6        0
 71 73  1  0        0
 73 58  1  0        0
M  END
>  <Reference Substance (en)>
Hosenkoside B

>  <Product number>
84221

>  <CAS number>
156764-82-8

>  <Molecular formula>
C48H82O20

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84221

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@](CO)(C)[C@]1([H])CC[C@]5(C)[C@]2([H])CC[C@@]6([H])[C@@]5(C)CC[C@]7(CO[C@@]([H])([C@@H](CO[C@@H]8
O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C)CC7)[C@@H]6O

$$$$
C48H82O20
  cdxl220010282517572D

 73 79  0  0  1  0  0  0  0  0999 V2000
   -2.7205   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -3.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9868   -2.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -4.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -3.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -0.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -1.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    3.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    1.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -2.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -3.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    3.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    3.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    3.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    2.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -4.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    4.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    0.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  2 19  1  0        0
  2 20  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
 25 26  1  0        0
  3 27  1  1        0
  5 28  1  6        0
  9 29  1  1        0
  6 30  1  1        0
 14 31  1  1        0
 13 32  1  6        0
 10 33  1  6        0
 17 34  1  1        0
 17 35  1  0        0
 35 36  1  0        0
 37 36  1  6        0
 18 38  1  1        0
 38 39  1  0        0
 37 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 37  1  0        0
 39 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 39  1  0        0
 49 50  1  6        0
 48 51  1  1        0
 47 52  1  6        0
 46 53  1  1        0
 53 54  1  0        0
 40 55  1  1        0
 41 56  1  6        0
 42 57  1  1        0
 43 58  1  6        0
 58 59  1  0        0
 39 60  1  6        0
 19 61  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 62  1  0        0
 63 68  1  1        0
 63 50  1  0        0
 67 69  1  6        0
 66 70  1  1        0
 69 71  1  0        0
 65 72  1  6        0
 64 73  1  1        0
M  END
>  <Reference Substance (en)>
Hosenkoside C

>  <Product number>
84222

>  <CAS number>
156764-83-9

>  <Molecular formula>
C48H82O20

>  <Molecular weight>
979.15

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84222

>  <SMILES>
C/C(CO)=C/CC[C@]1(CO)CC[C@]2(C)[C@@](CC[C@@]3([H])[C@@]2(C)CC[C@]4([H])[C@]3(C)CC[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]4(CO[C@H]7[C@H](O)[
C@@H](O)[C@H](O)[C@@H](CO)O7)C)([H])[C@H]1O

$$$$
C54H92O25
  cdxl220010282517572D

 85 93  0  0  1  0  0  0  0  0999 V2000
   -3.4472    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    0.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187    1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484   -1.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -0.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -1.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    2.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    3.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897    2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    2.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774   -1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774   -3.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774   -0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -1.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -3.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774   -4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -4.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    3.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    2.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    4.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    0.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    2.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484   -2.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -2.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -3.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477   -4.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -3.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  5 19  1  1        0
 10 20  1  1        0
  6 21  1  6        0
  2 22  1  1        0
 14 23  1  6        0
  9 24  1  6        0
 22 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 28 31  1  6        0
 30 32  1  6        0
 25 33  1  6        0
 29 34  1  1        0
  3 35  1  0        0
 35 36  1  0        0
  3 37  1  1        0
 18 38  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 18 42  1  6        0
 13 43  1  1        0
 17 44  1  1        0
 27 45  1  1        0
 45 46  1  0        0
 32 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 48 53  1  1        0
 49 54  1  6        0
 50 55  1  1        0
 51 56  1  6        0
 56 57  1  0        0
 59 58  1  1        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 64 65  1  6        0
 63 66  1  1        0
 62 67  1  6        0
 61 68  1  1        0
 68 69  1  0        0
 40 70  1  6        0
 47 71  1  1        0
 72 36  1  6        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 73 78  1  1        0
 74 79  1  6        0
 75 80  1  1        0
 76 81  1  6        0
 81 82  1  0        0
 40 83  1  0        0
 83 84  1  0        0
 83 85  1  1        0
 84 58  1  0        0
M  END
>  <Reference Substance (en)>
Hosenkoside K

>  <Product number>
84223

>  <CAS number>
160896-49-1

>  <Molecular formula>
C54H92O25

>  <Molecular weight>
1141.29

>  <Class>
Isoprenoids

>  <Occurrence>
Impatiens sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84223

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)(C)[C@]1([H])CC[C@]6(C)[C@]2([H])CC[C@@]
7([H])[C@@]6(C)CC[C@]8(CO[C@]([H])([C@@H](C)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)CC8)[C@@H]7O

$$$$
C19H20O2
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  6  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  3 15  2  0        0
  1 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 16  1  0        0
M  END
>  <Reference Substance (en)>
5-Hydroxy 1,7-diphenyl trans-6-hepten 3-one

>  <Product number>
84224

>  <CAS number>
87095-74-7

>  <Molecular formula>
C19H20O2

>  <Molecular weight>
280.36

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Alpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84224

>  <SMILES>
O[C@@H](/C=C/C1=CC=CC=C1)CC(CCC2=CC=CC=C2)=O

$$$$
C36H56O11
  cdxl220010282517572D

 50 55  0  0  1  0  0  0  0  0999 V2000
   -4.2817   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953   -1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    2.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    1.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659    1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    0.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -1.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -2.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -3.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -3.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 48 49  2  0        0
 48 50  1  0        0
  3 48  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
  6 27  1  6        0
  2 28  1  1        0
 14 29  1  6        0
  9 30  1  6        0
 21 31  1  6        0
 22 32  1  1        0
 22 33  1  6        0
  3 34  1  6        0
 26 35  1  0        0
 26 36  2  0        0
 37 35  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 42 43  1  6        0
 41 44  1  1        0
 40 45  1  6        0
 39 46  1  1        0
 46 47  1  0        0
M  END
>  <Reference Substance (en)>
Ilexsaponin A

>  <Product number>
84225

>  <CAS number>
108524-93-2

>  <Molecular formula>
C36H56O11

>  <Molecular weight>
664.82

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84225

>  <SMILES>
C[C@]12CC[C@H](O)[C@]([C@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])[C@](C)(O)[C@H](C)CC5)(C)C(O)=O

$$$$
C60H102O29
  cdxl220010282517572D

 95103  0  0  1  0  0  0  0  0999 V2000
   -2.5971   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    0.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -0.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773    1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -1.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -2.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -3.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -3.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -3.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -1.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -5.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -4.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -2.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   -0.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -3.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -2.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    3.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648    5.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    4.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    3.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -2.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3129   -3.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  5 15  1  6        0
  3 16  1  0        0
  3 17  1  0        0
  2 18  1  1        0
 18 19  1  0        0
 10 20  1  1        0
  9 21  1  1        0
 11 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 12  1  0        0
 11 25  1  6        0
 12 26  1  1        0
 14 27  1  6        0
 24 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 28 33  1  6        0
 24 34  1  6        0
 31 35  1  6        0
 35 36  1  0        0
 35 37  1  0        0
 35 38  1  0        0
 32 39  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 40 45  1  1        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 43 52  1  6        0
 41 53  1  6        0
 49 54  1  6        0
 50 55  1  1        0
 48 56  1  1        0
 51 57  1  6        0
 52 58  1  0        0
 56 59  1  0        0
 42 60  1  1        0
 19 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 19  1  0        0
 64 66  1  1        0
 62 67  1  1        0
 63 68  1  6        0
 65 69  1  6        0
 67 70  1  0        0
 46 71  1  6        0
 72 58  1  6        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 76 78  1  6        0
 78 79  1  0        0
 75 80  1  1        0
 74 81  1  6        0
 73 82  1  1        0
 19 83  1  6        0
 68 84  1  0        0
 84 85  1  0        0
 85 86  1  0        0
 86 87  1  0        0
 87 88  1  0        0
 88 89  1  0        0
 89 84  1  0        0
 88 90  1  6        0
 90 91  1  0        0
 87 92  1  1        0
 86 93  1  6        0
 85 94  1  1        0
 84 95  1  1        0
M  END
>  <Reference Substance (en)>
Isomogroside V

>  <Product number>
84226

>  <CAS number>
1126032-65-2

>  <Molecular formula>
C60H102O29

>  <Molecular weight>
1287.43

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84226

>  <SMILES>
[H][C@@]12C(C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@H]3O)CC2)=CC[C@]5([H])[C@@]1(C)[C@H](O)C[C@@]6(C)[C@@]5(C)CC[C@]6([H])[C@H](C)CC[C@H]
(C(C)(C)O)O[C@H]7[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)O7

$$$$
C15H14O4
  cdxl220010282517572D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
  3 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
 11 16  1  0        0
  2 17  1  0        0
M  END
>  <Reference Substance (en)>
Isorhapontigenin

>  <Product number>
84227

>  <CAS number>
32507-66-7

>  <Molecular formula>
C15H14O4

>  <Molecular weight>
258.27

>  <Synonyms>
3'-Methoxyresveratrol; 3'-Methoxy 3,4',5-stilbenetriol; 3,4',5-Trihydroxy 3'-methoxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Gnetum sp.
Picea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84227

>  <SMILES>
OC1=CC(/C=C/C2=CC=C(O)C(OC)=C2)=CC(O)=C1

$$$$
C27H30O16
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -4.4621    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    2.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881    3.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    3.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    2.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    3.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -0.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    1.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -2.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -2.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -2.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -3.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -3.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  3 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
  8 27  1  0        0
 26 28  1  6        0
 25 29  1  1        0
 24 30  1  6        0
 23 31  1  1        0
 22 27  1  6        0
 28 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  6        0
 36 41  1  1        0
 37 42  1  6        0
 42 43  1  0        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-gentiobioside

>  <Product number>
84228

>  <CAS number>
22149-35-5

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.52

>  <Synonyms>
3,4',5,7-Tetrahydroxyflavone 3-gentiobioside

>  <Class>
Flavonoids

>  <Occurrence>
Cassia sp.
Glycine sp.
Sauropus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84228

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@@H]2O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@H]2O)=C(C4=CC=C(O)C=C4)O5)=O)C5=C1

$$$$
C20H30O2
  cdxl220010282517572D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -2.5419    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 12 11  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  0        0
 16 15  1  0        0
 15 17  2  0        0
  3 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
  3 21  1  1        0
  4 22  1  1        0
  5 23  1  6        0
 10 24  1  1        0
M  END
>  <Reference Substance (en)>
Kaurenoic acid

>  <Product number>
84229

>  <CAS number>
6730-83-2

>  <Molecular formula>
C20H30O2

>  <Molecular weight>
302.45

>  <Synonyms>
Cunabic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Acanthopanax sp.
Aralia sp.
Mikania sp.
Montanao sp.
Stevia sp.
Wedelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84229

>  <SMILES>
C=C1[C@H]2C[C@]3(C1)CC[C@]4([H])[C@@](C(O)=O)(C)CCC[C@@]4(C)[C@]3([H])CC2

$$$$
C39H63NO11
  cdxl220010282517572D

 58 65  0  0  1  0  0  0  0  0999 V2000
   -0.5998   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    0.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    2.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -1.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858   -1.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    0.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -1.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -1.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556    0.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
 19 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 19 25  1  1        0
 23 26  1  1        0
  5 27  1  1        0
  9 28  1  1        0
 12 29  1  1        0
  2 30  1  1        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 40 44  1  1        0
 39 45  1  1        0
 42 46  1  1        0
 35 47  1  1        0
 33 48  1  1        0
 41 49  1  6        0
 11 50  1  6        0
 10 51  1  6        0
 17 52  1  6        0
 20 53  1  6        0
 16 54  1  6        0
 48 55  1  0        0
 36 56  1  6        0
 38 57  1  1        0
 31 58  1  6        0
M  END
>  <Reference Substance (en)>
Khasianine

>  <Product number>
84230

>  <CAS number>
32449-98-2

>  <Molecular formula>
C39H63NO11

>  <Molecular weight>
721.92

>  <Synonyms>
beta2-Solamargine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84230

>  <SMILES>
C[C@H](CC1)CN[C@]21O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@H]7O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@@]3([H])
[C@@H]2C

$$$$
C20H22N2O
  cdxl220010282517572D

 27 32  0  0  1  0  0  0  0  0999 V2000
   -2.3228   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -1.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    1.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -2.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 13 18  1  6        0
 18 19  2  0        0
 16 20  1  0        0
  9 21  1  1        0
 21 15  1  0        0
 10 22  1  0        0
 14 23  1  0        0
 22 23  1  0        0
 15 24  1  1        0
 14 25  1  6        0
 12 26  1  6        0
 10 27  1  6        0
M  END
>  <Reference Substance (en)>
Koumine

>  <Product number>
84231

>  <CAS number>
1358-76-5

>  <Molecular formula>
C20H22N2O

>  <Molecular weight>
306.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Gelsemium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84231

>  <SMILES>
C=C[C@]12[C@]3([H])C[C@]4([H])C5=NC6=CC=CC=C6[C@@]51C[C@@](N(C)C2)([H])[C@@]3([H])CO4

$$$$
C19H18O10
  cdxl220010282517572D

 29 32  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
  1 16  1  0        0
  3 17  1  0        0
 12 18  1  0        0
 19  6  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 25 26  1  0        0
 22 27  1  1        0
 21 28  1  6        0
 20 29  1  1        0
M  END
>  <Reference Substance (en)>
Lancerin

>  <Product number>
84232

>  <CAS number>
81991-99-3

>  <Molecular formula>
C19H18O10

>  <Molecular weight>
406.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84232

>  <SMILES>
O=C1C2=C(O)C=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C2OC4=C1C=C(O)C=C4

$$$$
C26H30O13
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -4.7396   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264   -2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    0.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    1.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    2.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    2.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    3.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -2.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  1 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
 20 19  1  1        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 25 26  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 27  1  0        0
 27 32  1  6        0
 31 33  1  6        0
 30 34  1  6        0
 30 35  1  0        0
 35 36  1  0        0
 24 37  1  1        0
 23 38  1  0        0
 22 39  1  1        0
 39 40  1  0        0
M  END
>  <Reference Substance (en)>
Liquiritin apioside

>  <Product number>
84233

>  <CAS number>
74639-14-8

>  <Molecular formula>
C26H30O13

>  <Molecular weight>
550.51

>  <Synonyms>
4',7-Dihydroxyflavanone 4'-apiosylglucoside; Liquiritigenin 4'-apiosylglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84233

>  <SMILES>
OC1=CC=C(C(C[C@@H](C2=CC=C(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O[C@]4([H])OC[C@](O)(CO)[C@H]4O)C=C2)O5)=O)C5=C1

$$$$
C28H32O14
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -0.3867   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -3.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    0.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254   -0.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
 19 17  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 22 26  1  1        0
 21 27  1  6        0
 20 28  1  1        0
 25 29  1  0        0
 14 30  1  0        0
  3 31  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 28 35  1  0        0
 35 38  1  6        0
 34 39  1  6        0
 33 40  1  6        0
 32 41  1  1        0
 37 42  1  6        0
 13 43  1  0        0
M  END
>  <Reference Substance (en)>
Lonicerin

>  <Product number>
84234

>  <CAS number>
25694-72-8

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.52

>  <Synonyms>
Loniceroside; Luteolin 7-neohesperidoside; 3',4',5,7-Tetrahydroxyflavone 7-neohesperidoside; Veronicastroside

>  <Class>
Flavonoids

>  <Occurrence>
Exochorda sp.
Lonicera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84234

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)C4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C5=CC(O)=C(O)C=C5)=C1

$$$$
C18H20O5
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.2150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 12 18  1  0        0
 14 20  1  0        0
 16 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  7 10  2  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  0        0
M  END
>  <Reference Substance (en)>
Loureirin B

>  <Product number>
84235

>  <CAS number>
119425-90-0

>  <Molecular formula>
C18H20O5

>  <Molecular weight>
316.35

>  <Synonyms>
4'-Hydroxy 2,4,6-trimethoxydihydrochalcone

>  <Class>
Flavonoids

>  <Occurrence>
Dracaena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84235

>  <SMILES>
O=C(CCC1=C(C=C(C=C1OC)OC)OC)C2=CC=C(O)C=C2

$$$$
C14H14O4
  cdxl220010282517572D

 18 20  0  0  1  0  0  0  0  0999 V2000
   -0.4472    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  2  1  0        0
 13 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Marmesin

>  <Product number>
84236

>  <CAS number>
13849-08-6

>  <Molecular formula>
C14H14O4

>  <Molecular weight>
246.26

>  <Class>
Phenylpropanes

>  <Occurrence>
Ammi sp.
Angelica sp.
Broussonetia sp.
Feronia sp.
Ficus sp.
Notopterygium sp.
Peucedanum sp.
Saposhnikovia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84236

>  <SMILES>
O=C1OC2=CC3=C(C[C@@H](C(C)(O)C)O3)C=C2C=C1

$$$$
C22H34O14
  cdxl220010282517572D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -0.7849    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    1.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    4.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -4.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  3 10  1  6        0
  7 11  1  0        0
 11 12  1  0        0
  9 13  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 19 26  1  1        0
 26 27  1  0        0
 14 28  1  6        0
 15 29  1  1        0
 16 30  1  6        0
 17 31  1  0        0
  5 31  1  6        0
 24 10  1  0        0
 25 32  1  1        0
 20 33  1  6        0
 22 34  1  6        0
 21 35  1  1        0
  4 36  1  6        0
 17 37  1  6        0
 24 38  1  1        0
 34 39  1  0        0
M  END
>  <Reference Substance (en)>
Melittoside

>  <Product number>
84237

>  <CAS number>
19467-03-9

>  <Molecular formula>
C21H32O15

>  <Molecular weight>
524.47

>  <Class>
Isoprenoids

>  <Occurrence>
Plantago sp.
Rehmannia sp.
Stachys sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84237

>  <SMILES>
OCC1=C[C@@H](O)[C@@]2(O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)C3)[C@]1([H])[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C2

$$$$
C22H22O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.1453   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 27 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  1 11  1  0        0
  7 12  2  0        0
 13  4  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 14 19  1  1        0
 15 20  1  6        0
 16 21  1  1        0
 17 22  1  6        0
  8 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 26 29  1  0        0
 22 30  1  0        0
M  END
>  <Reference Substance (en)>
3-Methoxypuerarin

>  <Product number>
84238

>  <CAS number>
117047-07-1

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.40

>  <Synonyms>
4',7-Dihydroxy 3'-methoxyisoflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84238

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C(OC)=C2)=CO3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C20H20O11
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
    1.4299   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -2.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 12 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
  1 16  1  0        0
  3 17  1  0        0
 13 18  1  0        0
 19  2  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 25 26  1  0        0
 22 27  1  1        0
 21 28  1  6        0
 20 29  1  1        0
M  END
>  <Reference Substance (en)>
7-O-Methylmangiferin

>  <Product number>
84239

>  <CAS number>
31002-12-7

>  <Molecular formula>
C20H20O11

>  <Molecular weight>
436.37

>  <Synonyms>
1,3,6-Trihydroxy 7-methoxyxanthone 2-C-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Belamcanda sp.
Iris sp.
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84239

>  <SMILES>
O=C1C2=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C2OC4=C1C=C(C(O)=C4)OC

$$$$
C26H28O13
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -0.7612   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -3.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    3.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    3.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  1 11  1  0        0
  7 12  2  0        0
 13  4  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 14 19  1  1        0
 15 20  1  6        0
 16 21  1  1        0
 17 22  1  6        0
 22 23  1  0        0
 24 23  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
 26 29  1  0        0
 26 30  1  1        0
 29 31  1  0        0
 25 32  1  1        0
  8 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 36 39  1  0        0
M  END
>  <Reference Substance (en)>
Mirificin

>  <Product number>
84240

>  <CAS number>
103654-50-8

>  <Molecular formula>
C26H28O13

>  <Molecular weight>
548.49

>  <Synonyms>
4',7-Dihydroxyisoflavone 8-C-(6''-apiosylglucoside); Puerarin apioside

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84240

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C=C2)=CO3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@](CO)(O)CO5)O4

$$$$
C30H52O4
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -3.7202   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
  5 19  1  6        0
  9 20  1  1        0
 17 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 10 26  1  1        0
 11 27  1  6        0
 21 28  1  6        0
  3 29  1  0        0
  3 30  1  0        0
 14 31  1  6        0
 25 32  1  0        0
 25 33  1  0        0
 17 34  1  6        0
 24 35  1  1        0
 12 36  1  1        0
 25 37  1  0        0
M  END
>  <Reference Substance (en)>
Mogrol

>  <Product number>
84241

>  <CAS number>
88930-15-8

>  <Molecular formula>
C30H52O4

>  <Molecular weight>
476.73

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84241

>  <SMILES>
O[C@H](C1(C)C)CC[C@]2([H])C1=CC[C@]3([H])[C@@]2(C)[C@H](O)C[C@@]4(C)[C@@]3(C)CC[C@]4([H])[C@H](C)CC[C@@H](O)C(C)(C)O

$$$$
C27H32O15
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -0.3842   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -0.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -3.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    1.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    2.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  1 17  1  0        0
  7 18  2  0        0
 19 17  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 22 26  1  1        0
 21 27  1  6        0
 20 28  1  1        0
 25 29  1  0        0
 14 30  1  0        0
 15 31  1  0        0
  3 32  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 28 36  1  0        0
 36 39  1  6        0
 35 40  1  6        0
 34 41  1  6        0
 33 42  1  1        0
 38 43  1  6        0
M  END
>  <Reference Substance (en)>
Neoeriocitrin

>  <Product number>
84242

>  <CAS number>
13241-32-2

>  <Molecular formula>
C27H32O15

>  <Molecular weight>
596.53

>  <Synonyms>
Eriodictyol 7-neohesperidoside; 3',4',5,7-Tetrahydroxyflavanone 7-neohesperidoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Drynaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84242

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C5=CC=C(O)C(O)=C5)C1

$$$$
C21H22O9
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -1.0883    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   -0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189    0.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    1.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -2.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    2.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  1 17  1  0        0
  7 18  2  0        0
 19 17  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 23 25  1  6        0
 22 26  1  1        0
 21 27  1  6        0
 20 28  1  1        0
 25 29  1  0        0
 14 30  1  0        0
M  END
>  <Reference Substance (en)>
Neoliquiritin

>  <Product number>
84243

>  <CAS number>
5088-75-5

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.39

>  <Synonyms>
4',7-Dihydroxyflavanone 7-glucoside; Liquiritigenin 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84243

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C4=CC=C(O)C=C4)C1

$$$$
C59H100O27
  cdxl220010282517572D

 91 99  0  0  1  0  0  0  0  0999 V2000
   -1.5866    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    2.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -0.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    2.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    1.9263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    2.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    1.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   -0.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -2.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -1.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -3.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -2.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -4.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -0.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587    0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670   -4.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670   -2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 12 18  1  1        0
  9 19  1  1        0
  5 20  1  1        0
  2 21  1  1        0
 10 22  1  6        0
 11 23  1  6        0
 21 24  1  0        0
  3 25  1  0        0
  3 26  1  0        0
  4 27  1  6        0
 13 28  1  1        0
 17 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 17 33  1  6        0
 29 34  1  0        0
 35 34  1  1        0
 29 36  1  1        0
 32 37  2  0        0
 37 38  1  0        0
 37 39  1  0        0
 35 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 35  1  0        0
 44 45  1  6        0
 42 46  1  6        0
 43 47  1  1        0
 41 48  1  1        0
 48 49  1  0        0
 50 49  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 51 56  1  1        0
 53 57  1  1        0
 52 58  1  6        0
 54 59  1  6        0
 59 60  1  0        0
 24 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 24  1  0        0
 24 66  1  6        0
 65 67  1  6        0
 63 68  1  6        0
 64 69  1  1        0
 62 70  1  1        0
 70 71  1  0        0
 67 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 76 78  1  6        0
 78 79  1  0        0
 75 80  1  1        0
 74 81  1  6        0
 73 82  1  1        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 86  1  0        0
 86 87  1  0        0
 87 88  1  0        0
 88 83  1  0        0
 88 89  1  1        0
 87 90  1  6        0
 86 91  1  1        0
M  END
>  <Reference Substance (en)>
Notoginsenoside Fa

>  <Product number>
84244

>  <CAS number>
88100-04-3

>  <Molecular formula>
C59H100O27

>  <Molecular weight>
1241.41

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84244

>  <SMILES>
[H][C@@]12[C@](CC[C@]2([H])[C@](O[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@H]3O)(C)CCC=C(C)C)(C)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[
C@H](O)[C@H]7OC8[C@H](OC9OC[C@H](O)[C@@H](O)[C@@H]9O)[C@@H](O)[C@H](O)[C@@H](CO)O8)CC[C@]6(C)[C@@]5([H])C[C@H]1O

$$$$
C30H46O3
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.8529   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -2.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 18 34  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
  6 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
  2 29  2  0        0
 14 30  1  6        0
  9 31  1  6        0
 21 32  1  0        0
 21 33  1  0        0
M  END
>  <Reference Substance (en)>
Oleanonic acid

>  <Product number>
84246

>  <CAS number>
17990-42-0

>  <Molecular formula>
C30H46O3

>  <Molecular weight>
454.68

>  <Synonyms>
3-Ketooleanolic acid; 3-Oxooleanolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Betula sp.
Lantana sp.
Pistacia sp.
Scrophularia sp.
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84246

>  <SMILES>
C[C@]12CCC(C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O)=O

$$$$
C22H20O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -0.5368    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -0.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -2.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -2.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
  2 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 20 17  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 23 27  1  1        0
 22 28  1  6        0
 21 29  1  1        0
 26 30  2  0        0
 26 31  1  0        0
M  END
>  <Reference Substance (en)>
Oroxylin A 7-glucuronide

>  <Product number>
84247

>  <CAS number>
36948-76-2

>  <Molecular formula>
C22H20O11

>  <Molecular weight>
460.39

>  <Synonyms>
5,7-Dihydroxy 6-methoxyflavone 7-glucuronide; 6-Methoxybaicalein 7-glucuronide; Oroxyloside

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84247

>  <SMILES>
OC1=C(C(C=C(C2=CC=CC=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)=C1OC

$$$$
C48H80O19
  cdxl220010282517572D

 71 77  0  0  1  0  0  0  0  0999 V2000
   -3.4073    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    1.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645    2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    3.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    1.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -3.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -2.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -0.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    3.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    1.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796   -0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507   -1.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -1.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  5 15  1  6        0
  3 16  1  0        0
  3 17  1  0        0
  2 18  1  1        0
 18 19  1  0        0
 10 20  1  1        0
  9 21  1  1        0
 11 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 12  1  0        0
 11 25  1  6        0
 12 26  1  1        0
 14 27  2  0        0
 24 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 28 33  1  6        0
 24 34  1  6        0
 31 35  1  6        0
 35 36  1  0        0
 35 37  1  0        0
 35 38  1  0        0
 39 32  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 40 45  1  1        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 43 52  1  6        0
 41 53  1  6        0
 49 54  1  6        0
 50 55  1  1        0
 48 56  1  1        0
 51 57  1  6        0
 52 58  1  0        0
 56 59  1  0        0
 42 60  1  1        0
 19 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 19  1  0        0
 64 66  1  1        0
 62 67  1  1        0
 63 68  1  6        0
 65 69  1  6        0
 67 70  1  0        0
 19 71  1  6        0
M  END
>  <Reference Substance (en)>
11-Oxomogroside III-E

>  <Product number>
84248

>  <CAS number>
2096516-68-4

>  <Molecular formula>
C48H80O19

>  <Molecular weight>
961.14

>  <Class>
Isoprenoids

>  <Occurrence>
Siraitia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84248

>  <SMILES>
[H][C@@]12C(C(C)(C)[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)=CC[C@]([C@@](CC[C@]4([H])[C@H](C)CC[C@H](C(C)(C)O)O[C@H]5[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@@H
](CO)O5)(C)[C@]4(C)C7)([H])[C@@]1(C)C7=O

$$$$
C20H28O12
  cdxl220010282517572D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -3.2151    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
  2 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  4 10  1  0        0
 11 10  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 15 17  1  6        0
 17 18  1  0        0
 19 18  1  1        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 12 25  1  1        0
 13 26  1  6        0
 14 27  1  1        0
 24 28  1  6        0
 23 29  1  1        0
 22 30  1  1        0
M  END
>  <Reference Substance (en)>
Paeonolide

>  <Product number>
84249

>  <CAS number>
72520-92-4

>  <Molecular formula>
C20H28O12

>  <Molecular weight>
460.43

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Paeonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84249

>  <SMILES>
CC(C1=CC=C(C=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O2)OC)=O

$$$$
C14H16O5
  cdxl220010282517572D

 19 20  0  0  1  0  0  0  0  0999 V2000
   -0.3572    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  1 12  1  0        0
  2 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  1  6        0
 15 17  1  0        0
 15 18  1  0        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Peucedanol

>  <Product number>
84250

>  <CAS number>
20516-23-8

>  <Molecular formula>
C14H16O5

>  <Molecular weight>
264.27

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84250

>  <SMILES>
O=C1C=CC2=CC(C[C@@H](O)C(C)(O)C)=C(O)C=C2O1

$$$$
C26H32O11
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -1.0385   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    0.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -0.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -0.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -1.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -0.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -1.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0        0
 38 39  1  0        0
 19 36  1  0        0
 13 38  1  0        0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  6 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  6        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 14 23  1  0        0
 20 24  1  0        0
 25 23  1  6        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 29 31  1  6        0
 31 32  1  0        0
 28 33  1  1        0
 27 34  1  6        0
 26 35  1  1        0
M  END
>  <Reference Substance (en)>
Pinoresinol 4-glucoside

>  <Product number>
84251

>  <CAS number>
69251-96-3

>  <Molecular formula>
C26H32O11

>  <Molecular weight>
520.53

>  <Class>
Phenylpropanes

>  <Occurrence>
Eucommia sp.
Forsythia sp.
Pyrethrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84251

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O)C=C3)OC[C@]1([H])[C@@H](C4=CC(OC)=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C4)OC2

$$$$
C16H16O6
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -0.6386   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -1.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  1  1  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  8  1  0        0
  1 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  2  1  0        0
 15 17  1  0        0
 11 18  1  0        0
 10 19  1  0        0
  5 20  1  1        0
  5 21  1  6        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
Protosappanin B

>  <Product number>
84252

>  <CAS number>
102036-29-3

>  <Molecular formula>
C16H16O6

>  <Molecular weight>
304.29

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Caesalpinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84252

>  <SMILES>
OC1=CC2=C(C=C1)C3=C(C=C(O)C(O)=C3)C[C@](O)(CO)CO2

$$$$
C26H28O13
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -0.7163   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    2.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -3.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -3.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    3.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    1.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  1 11  1  0        0
  7 12  2  0        0
 13  4  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 14 19  1  1        0
 15 20  1  6        0
 16 21  1  1        0
 17 22  1  6        0
  8 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 26 29  1  0        0
 22 30  1  0        0
 31 30  1  1        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  6        0
 35 38  1  1        0
 36 39  1  6        0
M  END
>  <Reference Substance (en)>
Puerarin 6''-xyloside

>  <Product number>
84253

>  <CAS number>
114240-18-5

>  <Molecular formula>
C26H28O13

>  <Molecular weight>
548.49

>  <Synonyms>
4',7-Dihydroxyisoflavone 8-C-(6''-xylosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84253

>  <SMILES>
OC1=CC=C(C(C(C2=CC=C(O)C=C2)=CO3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)O4

$$$$
C28H32O16
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
    0.3616    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -1.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    2.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    1.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -2.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
  8 21  1  0        0
  4 22  1  0        0
 23 17  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  1        0
 26 30  1  6        0
 25 31  1  1        0
 24 32  1  1        0
 31 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  6        0
 36 41  1  1        0
 37 42  1  6        0
 42 43  1  0        0
 33 44  1  1        0
M  END
>  <Reference Substance (en)>
Rhodiosin

>  <Product number>
84254

>  <CAS number>
86831-54-1

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.52

>  <Synonyms>
Herbacetin 7-glucosylrhamnoside; 3,4',5,7,8-Pentahydroxyflavone 7-glucosylrhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84254

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=C(O)C(O[C@H]4[C@H](O)[C@H](O[C@@]5(C)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](C)O4)=C1

$$$$
C22H34O7
  cdxl220010282517572D

 31 35  0  0  1  0  0  0  0  0999 V2000
    1.1188   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    0.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    1.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -2.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
  7  1  1  0        0
  5 11  1  1        0
 11 12  1  0        0
 13 12  1  1        0
 13 14  1  0        0
 14 15  1  0        0
 15  6  1  0        0
  3 16  1  1        0
 16 17  1  0        0
 17 18  2  0        0
 17 19  1  0        0
 10 20  1  1        0
 10 21  1  6        0
  9 22  1  1        0
  8 22  1  1        0
  2 23  1  1        0
  7 24  1  6        0
  7 25  1  1        0
 12 26  1  1        0
 12 27  1  6        0
 13 28  1  0        0
 28  5  1  0        0
 28 29  1  1        0
  1 30  1  6        0
  6 31  1  1        0
M  END
>  <Reference Substance (en)>
Rhodojaponin II

>  <Product number>
84255

>  <CAS number>
26116-89-2

>  <Molecular formula>
C22H34O7

>  <Molecular weight>
410.50

>  <Synonyms>
Rhodojaponin III 6-acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Rhododendron sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84255

>  <SMILES>
O=C(C)O[C@H](C[C@]1(C[C@@](C)(O)[C@@H]([C@@H]1O)CC2)[C@]2([H])[C@@]3(C)O)[C@@]4(O)[C@@]3([H])[C@H]5[C@H](O5)C4(C)C

$$$$
C30H48O5
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -2.8529   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -1.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -3.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 18 36  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
  6 26  1  6        0
  2 27  1  1        0
 14 28  1  6        0
  9 29  1  6        0
 21 30  1  6        0
 22 31  1  1        0
 22 32  1  6        0
  3 33  1  0        0
 33 34  1  0        0
  3 35  1  1        0
M  END
>  <Reference Substance (en)>
Rotundic acid

>  <Product number>
84256

>  <CAS number>
20137-37-5

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.70

>  <Synonyms>
22-Deoxyilexolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84256

>  <SMILES>
C[C@]12CC[C@H](O)[C@](CO)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])[C@](C)(O)[C@H](C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C22H30O14
  cdxl220010282517572D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -3.1113   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    2.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    2.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    3.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258   -2.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -3.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0        0
  3 35  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 12 11  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 13 17  1  1        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 13 24  1  0        0
 24 25  1  0        0
 15 26  1  1        0
 26 27  1  0        0
 16 28  1  6        0
 22 29  1  6        0
 29 30  1  0        0
 21 31  1  1        0
 20 32  1  6        0
 19 33  1  1        0
  2 34  1  0        0
M  END
>  <Reference Substance (en)>
Sibiricose A5

>  <Product number>
84257

>  <CAS number>
107912-97-0

>  <Molecular formula>
C22H30O14

>  <Molecular weight>
518.47

>  <Synonyms>
Arillanin B; 3-O-Feruloylsucrose

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84257

>  <SMILES>
O=C(O[C@@H]1[C@@](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(CO)O[C@H](CO)[C@H]1O)/C=C/C3=CC=C(O)C(OC)=C3

$$$$
C23H32O15
  cdxl220010282517572D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -2.7542   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -1.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    2.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    2.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    1.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -0.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    3.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -2.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -3.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0        0
 37 38  1  0        0
  1 35  1  0        0
  3 37  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 12 11  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 13 17  1  1        0
 18 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 13 24  1  0        0
 24 25  1  0        0
 15 26  1  1        0
 26 27  1  0        0
 16 28  1  6        0
 22 29  1  6        0
 29 30  1  0        0
 21 31  1  1        0
 20 32  1  6        0
 19 33  1  1        0
  2 34  1  0        0
M  END
>  <Reference Substance (en)>
Sibiricose A6

>  <Product number>
84258

>  <CAS number>
241125-75-7

>  <Molecular formula>
C23H32O15

>  <Molecular weight>
548.49

>  <Synonyms>
3-O-Sinapoylsucrose

>  <Class>
Phenylpropanes

>  <Occurrence>
Polygala sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84258

>  <SMILES>
O=C(O[C@@H]1[C@@](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(CO)O[C@H](CO)[C@H]1O)/C=C/C3=CC(OC)=C(O)C(OC)=C3

$$$$
C64H100O31
  cdxl220010282517572D

103112  0  0  1  0  0  0  0  0999 V2000
   -3.5674    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    2.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    5.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    2.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1389    2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1389    0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    3.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    3.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1389   -0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1389   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5679   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823   -0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5679   -2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1389   -2.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -3.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -4.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -2.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -5.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -3.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -2.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    4.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    4.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    4.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244    4.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    3.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    4.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2823    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5679    5.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2823    5.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    5.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
  6 27  1  6        0
  2 28  1  1        0
 14 29  1  6        0
  9 30  1  6        0
 21 31  1  0        0
 21 32  1  0        0
  3 33  1  6        0
  3 34  1  1        0
 34 35  1  0        0
 19 36  1  1        0
 28 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  1        0
 40 44  1  6        0
 41 45  1  1        0
 42 46  1  6        0
 43 47  2  0        0
 43 48  1  0        0
 46 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 51 55  1  1        0
 55 56  1  0        0
 52 57  1  1        0
 53 58  1  1        0
 54 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 63 66  1  6        0
 62 67  1  1        0
 37 68  1  6        0
 49 69  1  6        0
 60 70  1  6        0
 67 71  1  0        0
 64 72  1  1        0
 65 73  1  6        0
 20 74  1  1        0
 36 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 78  1  0        0
 78 79  1  0        0
 79 80  1  0        0
 80 75  1  0        0
 78 81  1  6        0
 77 82  1  6        0
 76 83  1  1        0
 75 84  1  1        0
 82 85  1  0        0
 85 86  1  0        0
 86 87  1  0        0
 87 88  1  0        0
 88 89  1  0        0
 89 90  1  0        0
 90 85  1  0        0
 85 91  1  1        0
 88 92  1  1        0
 87 93  1  6        0
 86 94  1  1        0
 94 95  1  0        0
 95 96  1  0        0
 95 97  2  0        0
 93 98  1  0        0
 98 99  1  0        0
 98100  2  0        0
 92101  1  0        0
101102  1  0        0
101103  2  0        0
M  END
>  <Reference Substance (en)>
Soyasaponin Aa

>  <Product number>
84259

>  <CAS number>
117230-33-8

>  <Molecular formula>
C64H100O31

>  <Molecular weight>
1365.46

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84259

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@]1([H])CC[C@]6(C)[C@]2([H])CC=C7[C
@@]6(C)CC[C@]8(C)[C@@]7([H])CC(C)(C)[C@@H](O)[C@H]8O[C@@]9([H])[C@H](O)[C@@H](O[C@@]%10([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)CO%10)[C@@H](O)CO9

$$$$
C48H78O19
  cdxl220010282517572D

 73 80  0  0  1  0  0  0  0  0999 V2000
   -0.3523    1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    3.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    4.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    2.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    0.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    5.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    5.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    1.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -0.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    3.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    3.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672   -0.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527   -1.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -2.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -3.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -3.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -4.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -5.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -3.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
  6 27  1  6        0
  2 28  1  1        0
 14 29  1  6        0
  9 30  1  6        0
 21 31  1  0        0
 21 32  1  0        0
  3 33  1  6        0
  3 34  1  1        0
 34 35  1  0        0
 19 36  1  1        0
 28 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 39 43  1  1        0
 40 44  1  6        0
 41 45  1  1        0
 42 46  1  6        0
 43 47  2  0        0
 43 48  1  0        0
 46 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 51 55  1  1        0
 55 56  1  0        0
 52 57  1  1        0
 53 58  1  1        0
 54 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 63 66  1  6        0
 62 67  1  1        0
 37 68  1  6        0
 49 69  1  6        0
 60 70  1  6        0
 67 71  1  0        0
 64 72  1  1        0
 65 73  1  6        0
M  END
>  <Reference Substance (en)>
Soyasaponin Ba

>  <Product number>
84260

>  <CAS number>
114590-20-4

>  <Molecular formula>
C48H78O19

>  <Molecular weight>
959.12

>  <Synonyms>
Soyasaponin M2; Soyasaponin V

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84260

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@]1([H])CC[C@]6(C)[C@]2([H])CC=C7[C
@@]6(C)CC[C@]8(C)[C@@]7([H])CC(C)(C)C[C@H]8O

$$$$
C26H40O8
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -1.1608   -1.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -2.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    1.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    2.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -1.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  2  1  0        0
  4  8  1  1        0
  6  9  1  1        0
  5 10  1  6        0
  7 11  1  6        0
  8 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 24 27  1  0        0
 21 28  1  1        0
 28 27  1  0        0
 27 29  2  0        0
 15 30  1  0        0
 15 31  1  1        0
 16 32  1  1        0
 22 33  1  1        0
 17 34  1  6        0
 24 35  1  6        0
 30 36  2  0        0
  1 30  1  0        0
M  END
>  <Reference Substance (en)>
Steviol 19-glucoside

>  <Product number>
84261

>  <CAS number>
64977-89-5

>  <Molecular formula>
C26H40O8

>  <Molecular weight>
480.59

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84261

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]2(C)CCC[C@]3(C)[C@]2([H])CC[C@]4(C5)[C@@]3([H])CC[C@](C5=C)(O)C4)=O

$$$$
C33H44O17
  cdxl220010282517572D

 53 58  0  0  1  0  0  0  0  0999 V2000
   -1.6332   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -0.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    1.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    0.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494   -1.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -2.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474   -3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  1  0        0
 48 49  1  0        0
 50 51  1  0        0
 52 53  1  0        0
 19 46  1  0        0
 13 48  1  0        0
 21 50  1  0        0
 15 52  1  0        0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  1        0
  5 10  1  1        0
  6 11  1  1        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  1        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 14 23  1  0        0
 20 24  1  0        0
 25 23  1  6        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 29 31  1  6        0
 31 32  1  0        0
 28 33  1  1        0
 27 34  1  6        0
 26 35  1  1        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 36  1  0        0
 36 41  1  1        0
 37 42  1  1        0
 38 43  1  1        0
 38 44  1  0        0
 44 45  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Syringaresinol 4-(2''-apiosylglucoside)

>  <Product number>
84262

>  <CAS number>
136997-64-3

>  <Molecular formula>
C33H44O17

>  <Molecular weight>
712.69

>  <Class>
Phenylpropanes

>  <Occurrence>
Albizia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84262

>  <SMILES>
[H][C@]12[C@H](C3=CC(OC)=C(O)C(OC)=C3)OC[C@@]1([H])[C@H](C4=CC(OC)=C(O[C@H]5[C@H](O[C@@]6([H])[C@H](O)[C@@](O)(CO)CO6)[C@@H](O)[C@H](O)[C@@H](CO)O5)C(OC)=C4)OC2

$$$$
C48H78O20
  cdxl220010282517572D

 72 79  0  0  1  0  0  0  0  0999 V2000
   -4.9949    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    4.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    4.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    5.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    3.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    3.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    2.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    3.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    4.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    3.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    2.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -1.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -3.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -1.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -4.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -5.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -4.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -2.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -3.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -5.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -5.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    5.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    5.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    0.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -4.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
  6 27  1  6        0
  2 28  1  1        0
 14 29  1  6        0
  9 30  1  6        0
 26 31  1  0        0
 26 32  2  0        0
 33 31  1  1        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 38 39  1  6        0
 37 40  1  1        0
 36 41  1  6        0
 35 42  1  1        0
 42 43  1  0        0
 44 43  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 45 50  1  1        0
 46 51  1  6        0
 47 52  1  1        0
 48 53  1  6        0
 53 54  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 55  1  0        0
 60 61  1  1        0
 55 62  1  1        0
 56 63  1  6        0
 57 64  1  1        0
 59 52  1  0        0
 21 65  1  0        0
 21 66  1  0        0
  7 67  1  1        0
  3 68  1  1        0
  3 69  1  0        0
 69 70  1  0        0
  1 71  1  6        0
 59 72  1  1        0
M  END
>  <Reference Substance (en)>
Terminoloside

>  <Product number>
84263

>  <CAS number>
125265-68-1

>  <Molecular formula>
C48H78O20

>  <Molecular weight>
975.12

>  <Synonyms>
Asiaticoside B

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84263

>  <SMILES>
C[C@]12C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]1([H])[C@H](O)C[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O[C@@H]6O[C@H](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](CO)
O7)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@@]4([H])CC(C)(C)CC5

$$$$
C18H16O8
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.4977   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -2.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -2.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -1.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 14 21  1  0        0
 15 23  1  0        0
  2 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 13 20  1  0        0
M  END
>  <Reference Substance (en)>
3',5,7-Trihydroxy 4',5',6-trimethoxyflavone

>  <Product number>
84264

>  <CAS number>
78417-26-2

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.31

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Citrus sp.
Gardenia sp.
Lycium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84264

>  <SMILES>
OC1=C(C(O)=C(C(C=C(C2=CC(O)=C(C(OC)=C2)OC)O3)=O)C3=C1)OC

$$$$
C63H98O30
  cdxl220010282517572D

105115  0  0  1  0  0  0  0  0999 V2000
   -3.3355    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    3.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    2.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    2.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    2.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -2.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7911   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5067   -3.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -4.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -2.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843   -1.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -3.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -4.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -3.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -1.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -3.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067   -3.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -2.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584   -4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -5.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -4.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -4.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -5.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -3.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    1.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 21 23  1  1        0
 21 24  1  6        0
 14 25  1  6        0
 10 26  1  1        0
  5 27  1  1        0
  1 28  1  1        0
  2 29  1  1        0
  3 30  1  6        0
  6 31  1  6        0
 30 32  1  0        0
  3 33  1  1        0
  9 34  1  6        0
 17 35  1  1        0
 18 36  1  1        0
 36 37  1  0        0
 36 38  2  0        0
 29 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 41 45  1  1        0
 45 46  1  0        0
 42 47  1  6        0
 44 48  1  0        0
 48 49  1  0        0
 39 50  1  6        0
 49 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 49  1  0        0
 53 56  1  0        0
 43 57  1  1        0
 52 58  1  6        0
 51 59  1  1        0
 49 60  1  1        0
 37 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 62 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 68  1  0        0
 64 74  1  6        0
 63 75  1  6        0
 73 76  1  6        0
 72 77  1  6        0
 77 78  1  0        0
 78 79  1  0        0
 79 80  1  0        0
 80 81  1  0        0
 81 82  1  0        0
 82 83  1  0        0
 83 78  1  0        0
 79 84  1  1        0
 80 85  1  6        0
 81 86  1  1        0
 78 87  1  1        0
 61 88  1  1        0
 68 89  1  6        0
 70 90  1  6        0
 71 91  1  6        0
 44 92  1  1        0
 62 93  1  6        0
 53 94  1  1        0
 56 95  1  0        0
 95 96  2  0        0
 95 97  1  0        0
 97 98  1  0        0
 98 99  1  0        0
 98100  1  1        0
 98101  1  6        0
 99102  1  0        0
102103  1  0        0
102104  2  0        0
 71103  1  0        0
 16105  1  6        0
M  END
>  <Reference Substance (en)>
Tubeimoside II

>  <Product number>
84265

>  <CAS number>
115810-12-3

>  <Molecular formula>
C63H98O30

>  <Molecular weight>
1335.43

>  <Synonyms>
Tubeimoside B

>  <Class>
Isoprenoids

>  <Occurrence>
Bolbostemma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84265

>  <SMILES>
CC1(C)CC[C@]2(C(O[C@@]3([H])[C@@](O[C@]4([H])O[C@@H](C)[C@@]5([H])[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]4O)([H])[C@@H](O)[C@@H](O)CO3)=O)[C@H](O)C[C@@]7(C)[C@]8(C)CC[C@@]9([H])[C@@](CO)
(C)[C@@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]%10([H])O[C@@]%11([H])[C@H](O)[C@@H](O)[C@](OC(C[C@](O)(C)CC(O5)=O)=O)([H])CO%11)[C@@H](O)C[C@]9(C)[C@@]8([H])CC=C7[C@]2([H])C1

$$$$
C64H100O31
  cdxl220010282517572D

107117  0  0  1  0  0  0  0  0999 V2000
   -3.1138    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    3.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    4.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    2.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    2.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -2.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127   -3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7283   -3.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -4.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -2.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3059   -1.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -3.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -5.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -4.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -1.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710   -3.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -2.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -3.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -2.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    1.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -1.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -1.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -5.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -4.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -4.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896   -5.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -4.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -2.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 21 23  1  1        0
 21 24  1  6        0
 14 25  1  6        0
 10 26  1  1        0
  5 27  1  1        0
  1 28  1  1        0
  2 29  1  1        0
  3 30  1  6        0
  6 31  1  6        0
 30 32  1  0        0
  3 33  1  1        0
  9 34  1  6        0
 17 35  1  1        0
 18 36  1  1        0
 36 37  1  0        0
 36 38  2  0        0
 29 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 41 45  1  1        0
 45 46  1  0        0
 42 47  1  6        0
 44 48  1  0        0
 48 49  1  0        0
 39 50  1  6        0
 49 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 49  1  0        0
 43 57  1  1        0
 52 58  1  6        0
 51 59  1  1        0
 49 60  1  1        0
 37 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 62 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 73  1  0        0
 73 68  1  0        0
 64 74  1  6        0
 63 75  1  6        0
 73 76  1  6        0
 72 77  1  6        0
 77 78  1  0        0
 78 79  1  0        0
 79 80  1  0        0
 80 81  1  0        0
 81 82  1  0        0
 82 83  1  0        0
 83 78  1  0        0
 79 84  1  1        0
 80 85  1  6        0
 81 86  1  1        0
 78 87  1  1        0
 61 88  1  1        0
 68 89  1  6        0
 70 90  1  6        0
 71 91  1  6        0
 44 92  1  1        0
 62 93  1  6        0
 56 94  1  0        0
 94 95  2  0        0
 94 96  1  0        0
 96 97  1  0        0
 97 98  1  0        0
 97 99  1  1        0
 97100  1  6        0
 98101  1  0        0
101102  1  0        0
101103  2  0        0
 71102  1  0        0
 16104  1  6        0
 56105  1  0        0
 54105  1  0        0
 53106  1  1        0
 54107  1  1        0
M  END
>  <Reference Substance (en)>
Tubeimoside III

>  <Product number>
84266

>  <CAS number>
115810-13-4

>  <Molecular formula>
C64H100O31

>  <Molecular weight>
1365.46

>  <Synonyms>
Tubeimoside C

>  <Class>
Isoprenoids

>  <Occurrence>
Bolbostemma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84266

>  <SMILES>
CC1(C)CC[C@]2(C(O[C@@]3([H])[C@@](O[C@]4([H])O[C@@H](C)[C@]([H])(OC(C[C@@](O)(C)CC(OC5)=O)=O)[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]4O)([H])[C@@H](O)[C@@H](O)CO3)=O)[C@H](O)C[C@@]7(C)[C@
]8(C)CC[C@@]9([H])[C@@](CO)(C)[C@@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]%10([H])O[C@@]%11([H])[C@H](O)[C@@H](O)[C@H](O)[C@]5([H])O%11)[C@@H](O)C[C@]9(C)[C@@]8([H])CC=C7[C@]2([H])C1

$$$$
C38H50O20
  cdxl220010282517572D

 60 64  0  0  1  0  0  0  0  0999 V2000
   -0.7102   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    0.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -3.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -3.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -4.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    3.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    3.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    4.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199    3.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    3.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    3.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -3.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
  4 15  1  1        0
  3 16  1  6        0
 16 17  1  0        0
 17 18  2  0        0
 17 19  1  0        0
 15 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
 23 24  1  0        0
  1 25  1  6        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 24  1  0        0
 22 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 22  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 36  1  0        0
 39 42  1  0        0
 42 43  2  0        0
 43 44  1  0        0
 44 25  1  0        0
 41 45  1  0        0
 36 46  1  0        0
 14 47  1  6        0
 13 48  1  1        0
 12 49  1  6        0
 11 50  1  1        0
 50 51  1  0        0
 33 52  1  0        0
 32 53  1  0        0
 27 54  1  6        0
 28 55  1  1        0
 29 56  1  6        0
 30 57  1  6        0
 44 58  2  0        0
 24 59  1  6        0
  9 60  1  6        0
M  END
>  <Reference Substance (en)>
Tubuloside A

>  <Product number>
84267

>  <CAS number>
112516-05-9

>  <Molecular formula>
C37H48O21

>  <Molecular weight>
828.76

>  <Class>
Phenylpropanes

>  <Occurrence>
Cistanche sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84267

>  <SMILES>
O=C(C)O[C@@H]1[C@@H](O[C@]2([H])C[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(/C=C/C3=CC=C(O)C(O)=C3)=O)[C@@H](CO[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]1OCCC5=CC(O)=C(O)C=C5

$$$$
C41H47NO19
  cdxl220010282517572D

 67 72  0  0  1  0  0  0  0  0999 V2000
   -0.8521    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8521    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    3.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    4.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    1.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    2.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    0.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    1.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -3.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -1.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 16 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 22 24  1  0        0
 26 31  1  0        0
 31 32  2  0        0
 31 33  1  0        0
 27 34  1  0        0
 34 35  2  0        0
 34 36  1  0        0
 30 37  1  0        0
 37 38  2  0        0
 37 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  2  0        0
 43 44  1  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 42  1  0        0
 47 53  1  0        0
 53 54  1  0        0
 53 56  2  0        0
 58 59  1  0        0
 59 60  2  0        0
 59 61  1  0        0
 39 62  1  1        0
  2 30  1  6        0
  2 28  1  1        0
  1 27  1  1        0
  1 29  1  6        0
  6 26  1  1        0
  6 25  1  6        0
  5 11  1  1        0
 10 16  1  1        0
 10 17  1  6        0
  9 21  1  1        0
  9 63  1  6        0
  8 51  1  0        0
 51 52  1  6        0
  4 50  1  6        0
  3 49  1  6        0
  3 48  1  1        0
  7 58  1  6        0
  7 57  1  1        0
 51 50  1  1        0
 54 55  1  0        0
 51 55  1  1        0
 36 64  2  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  2  0        0
 67 36  1  0        0
M  END
>  <Reference Substance (en)>
Wilforgine

>  <Product number>
84268

>  <CAS number>
37239-47-7

>  <Molecular formula>
C41H47NO19

>  <Molecular weight>
857.81

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84268

>  <SMILES>
CC(OC[C@@]12[C@]([C@@]([H])(OC(C)=O)C3[C@@](OC(C)=O)([H])[C@]2([H])OC(C)=O)(O[C@@]34C)[C@](C)(O)[C@]([H])(OC([C@H](C)CCC5=NC=CC=C5C(OC4)=O)=O)[C@](OC(C6=COC=C6)=O)([H])[C@@]1([H])OC(C)=O)=O

$$$$
C42H68O12
  cdxl220010282517572D

 58 64  0  0  1  0  0  0  0  0999 V2000
   -2.8530   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -2.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -2.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    2.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -2.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    1.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245   -1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 18 26  1  1        0
  6 27  1  6        0
  3 28  1  0        0
  3 29  1  0        0
  2 30  1  1        0
 14 31  1  6        0
  9 32  1  6        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 36 39  1  1        0
 37 40  1  1        0
 38 41  1  6        0
 22 42  1  6        0
 22 43  1  1        0
 21 44  1  6        0
 33 45  1  6        0
 26 46  1  0        0
 26 47  2  0        0
 48 46  1  1        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 53 54  1  6        0
 52 55  1  1        0
 51 56  1  6        0
 50 57  1  1        0
 57 58  1  0        0
M  END
>  <Reference Substance (en)>
Ziyuglycoside I

>  <Product number>
84269

>  <CAS number>
35286-58-9

>  <Molecular formula>
C41H66O13

>  <Molecular weight>
766.95

>  <Synonyms>
Gouguside 7; Kudinoside H; Pomolic acid 3-arabinoside 28-glucoside; Zigu-glucoside I

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.
Sanguisorba sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84269

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C5[C@@]4(C)CC[C@]6(C(O[C@@H]7C[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=O)[C@@]5([H])[C@@](O)(C)[C@H](C)CC6

$$$$
C35H56O8
  cdxl220010282517572D

 47 52  0  0  1  0  0  0  0  0999 V2000
   -1.4239   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -2.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -2.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848    1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -0.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  2  0        0
 45 47  1  0        0
 18 45  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
  6 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
  2 29  1  1        0
 14 30  1  6        0
  9 31  1  6        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 35 38  1  1        0
 36 39  1  1        0
 37 40  1  6        0
 22 41  1  6        0
 22 42  1  1        0
 21 43  1  6        0
 32 44  1  6        0
M  END
>  <Reference Substance (en)>
Ziyuglycoside II

>  <Product number>
84270

>  <CAS number>
35286-59-0

>  <Molecular formula>
C35H56O8

>  <Molecular weight>
604.81

>  <Synonyms>
Gouguside 1; Pomolic acid 3-arabinoside; Zigu-glucoside II

>  <Class>
Isoprenoids

>  <Occurrence>
Ilex sp.
Sanguisorba sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84270

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@]1([H])CC[C@]4(C)[C@]2([H])CC=C([C@]5([H])[C@@](O)(C)[C@H](C)CC6)[C@@]4(C)CC[C@]56C(O)=O

$$$$
C21H18O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -3.9272   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    1.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0        0
 31 33  1  0        0
 26 31  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 25 30  1  1        0
 22 21  1  6        0
M  END
>  <Reference Substance (en)>
Luteolin 3'-glucuronide

>  <Product number>
84271

>  <CAS number>
53527-42-7

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.36

>  <Synonyms>
3',4',5,7-Tetrahydroxyflavone 3'-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Dracocephalum sp.
Melissa sp.
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84271

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)=C(O)C=C2)O4)=O)C4=C1

$$$$
C30H50O
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -2.5123   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -2.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 13 28  1  1        0
 14 29  1  6        0
 17 30  1  6        0
 18 31  1  1        0
 22 32  1  6        0
 21 33  2  0        0
  3 34  1  0        0
  3 35  1  0        0
M  END
>  <Reference Substance (en)>
Taraxasterol

>  <Product number>
84272

>  <CAS number>
1059-14-9

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.72

>  <Synonyms>
Isolactucerol; Lactucerol; Saussurol

>  <Class>
Isoprenoids

>  <Occurrence>
Calendula sp.
Cynara sp.
Echinops sp.
Eupatorium sp.
Inula sp.
Saussurea sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84272

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@](CC5)(C)[C@]4([H])[C@H](C)C5=C)([H])C1(C)C

$$$$
C18H25NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.8728   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -0.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  0        0
 15 23  1  1        0
 13 24  2  0        0
 12 25  2  0        0
  6 16  1  0        0
 22 26  1  0        0
 24 27  1  0        0
M  END
>  <Reference Substance (en)>
Usaramine

>  <Product number>
84274

>  <CAS number>
15503-87-4

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.39

>  <Synonyms>
Mucronatine; trans-Retrorsine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84274

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C/C)=O)[H]

$$$$
C17H27NO7
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -2.9794    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    2.0923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  5  1  0        0
  4  9  1  1        0
  3 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 19 23  1  0        0
 18 25  1  1        0
 19 24  1  6        0
  5 26  1  0        0
M  CHG  2   5   1  26  -1
M  END
>  <Reference Substance (en)>
7-Acetyllycopsamine N-oxide

>  <Product number>
84275

>  <CAS number>
685132-58-5

>  <Molecular formula>
C17H27NO7

>  <Molecular weight>
357.40

>  <Synonyms>
Lycopsamine 1-acetate N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Anchusa sp.
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84275

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CC[N+]1([O-])CC=C2COC([C@@](C(C)C)(O)[C@@H](O)C)=O

$$$$
C14H14O3
  cdxl220010282517572D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  2  0        0
  2  8  1  0        0
  8  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
5,6-Dehydro 7,8-dihydrokavain

>  <Product number>
84467

>  <CAS number>
3155-51-9

>  <Molecular formula>
C14H14O3

>  <Molecular weight>
230.26

>  <Class>
Phenylpropanes

>  <Occurrence>
Alpinia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84467

>  <SMILES>
O=C1OC(CCC2=CC=CC=C2)=CC(OC)=C1

$$$$
C18H25NO7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.5888   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.0469    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -0.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -1.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    0.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  0        0
 15 23  1  1        0
 13 24  2  0        0
 12 25  2  0        0
  6 16  1  0        0
 22 26  1  0        0
 24 27  1  0        0
  2 28  1  0        0
M  CHG  2   2   1  28  -1
M  END
>  <Reference Substance (en)>
Usaramine N-oxide

>  <Product number>
84703

>  <CAS number>
117020-54-9

>  <Molecular formula>
C18H25NO7

>  <Molecular weight>
367.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84703

>  <SMILES>
[H][C@]1(C(CO2)=CC3)[N+]3([O-])CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C/C)=O)[H]

$$$$
C18H27NO7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.6148   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.1766    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2372    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -1.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.1766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  4  1  0        0
  5 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 11 15  2  0        0
 11 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 20  1  1        0
 17 21  1  6        0
 18 22  1  6        0
 18 23  1  1        0
 19 24  1  0        0
 19 25  1  0        0
 16 19  1  6        0
  5  9  1  6        0
  4 26  1  6        0
 12 27  1  0        0
 27  8  1  0        0
  3 28  1  0        0
M  CHG  2   3   1  28  -1
M  END
>  <Reference Substance (en)>
Trichodesmine N-oxide

>  <Product number>
84738

>  <CAS number>
55727-46-3

>  <Molecular formula>
C18H27NO7

>  <Molecular weight>
369.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Heliotropium sp.
Trichodesma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84738

>  <SMILES>
[H][C@]1(OC([C@H](C(C)C)[C@](O)(C)[C@]2(O)C)=O)[C@]3([H])[N+](CC=C3COC2=O)([O-])CC1

$$$$
C30H24O12
  cdxl220010282517572D

 44 50  0  0  1  0  0  0  0  0999 V2000
   -0.0966    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -0.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    3.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -3.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -2.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  1  1  0        0
  1  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  2  1  0        0
  6 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  7  1  0        0
  4 17  1  0        0
  9 18  1  0        0
 11 19  1  0        0
 14 20  1  0        0
 15 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 16  1  0        0
 22 25  1  6        0
 23 26  1  1        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 28 32  1  0        0
 29 33  1  0        0
  8 34  1  0        0
 17 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 17  1  0        0
 37 40  1  0        0
 36 41  1  0        0
  8 42  1  1        0
  4 42  1  1        0
 42 43  1  0        0
 42 44  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin A4

>  <Product number>
84752

>  <CAS number>
111466-29-6

>  <Molecular formula>
C30H24O12

>  <Molecular weight>
576.51

>  <Synonyms>
(+)-Epicatechin-(4beta-8,2beta-O-7)-(-)-catechin; Proanthocyanidin A4

>  <Class>
Tannins

>  <Occurrence>
Arachis sp.
Craibiodendron sp.
Ephedra sp.
Pavetta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84752

>  <SMILES>
OC1=CC(O)=CC2=C1[C@@]([H])([C@@]3([H])O)C4=C(C=C(O)C5=C4O[C@@H](C6=CC(O)=C(O)C=C6)[C@H](O)C5)O[C@]3(C7=CC(O)=C(O)C=C7)O2

$$$$
C20H18O11
  cdxl220010282517572D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -4.2868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  1  1        0
 14 15  1  0        0
 14 16  2  0        0
 13 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 23 27  1  0        0
 24 28  1  0        0
  2 29  1  0        0
  3 30  1  0        0
  8 31  1  6        0
M  END
>  <Reference Substance (en)>
Fukinolic acid

>  <Product number>
84767

>  <CAS number>
50982-40-6

>  <Molecular formula>
C20H18O11

>  <Molecular weight>
434.35

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.
Petasites sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84767

>  <SMILES>
O=C(O)[C@@]([C@@H](C(O)=O)OC(/C=C/C1=CC(O)=C(O)C=C1)=O)(O)CC2=CC=C(O)C(O)=C2

$$$$
C15H18O2
  cdxl220010282517572D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -0.6348    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9  5  1  0        0
  1 10  1  1        0
 10 11  1  0        0
 10 12  2  0        0
  2 13  1  0        0
 13 14  2  0        0
  2 15  1  1        0
  6 16  2  0        0
  9 17  1  0        0
M  END
>  <Reference Substance (en)>
Curzerenone

>  <Product number>
84769

>  <CAS number>
20493-56-5

>  <Molecular formula>
C15H18O2

>  <Molecular weight>
230.30

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.
Curcuma sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84769

>  <SMILES>
CC([C@@H]1[C@](C=C)(C)CC(OC=C2C)=C2C1=O)=C

$$$$
C15H16O5
  cdxl220010282517572D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -0.7123   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  2  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  7  1  0        0
 12 14  2  0        0
 11 15  2  0        0
  6 16  1  1        0
  5 17  1  1        0
  3 18  1  0        0
 10 19  2  0        0
  8 20  1  0        0
 20 21  1  0        0
  1 22  1  1        0
  7 23  1  6        0
M  END
>  <Reference Substance (en)>
Lactucin

>  <Product number>
84795

>  <CAS number>
1891-29-8

>  <Molecular formula>
C15H16O5

>  <Molecular weight>
276.28

>  <Class>
Isoprenoids

>  <Occurrence>
Cichorium sp.
Ixeris sp.
Lactuca sp.
Scorzonera sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84795

>  <SMILES>
O=C1C([C@]2([H])[C@@H](O)CC(C)=C3[C@@](C(CO)=CC3=O)([H])[C@@]2([H])O1)=C

$$$$
C23H22O7
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.1251   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -2.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  2  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  7  1  0        0
 12 14  2  0        0
 11 15  2  0        0
  6 16  1  1        0
  5 17  1  1        0
  3 18  1  0        0
 10 19  2  0        0
  8 20  1  0        0
 20 21  1  0        0
  1 22  1  1        0
  7 23  1  6        0
 17 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
M  END
>  <Reference Substance (en)>
Lactucopicrin

>  <Product number>
84796

>  <CAS number>
65725-11-3

>  <Molecular formula>
C23H22O7

>  <Molecular weight>
410.42

>  <Class>
Isoprenoids

>  <Occurrence>
Cichorium sp.
Lactuca sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84796

>  <SMILES>
O=C1C([C@]2([H])[C@@H](OC(CC3=CC=C(O)C=C3)=O)CC(C)=C4[C@@](C(CO)=CC4=O)([H])[C@@]2([H])O1)=C

$$$$
C20H32O3
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -2.2006   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    0.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 10 14  1  1        0
 12 15  1  0        0
 12 16  1  6        0
 15 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
  9 20  1  0        0
  3 21  1  0        0
  5 22  1  1        0
  3 23  1  0        0
  4 24  1  6        0
M  END
>  <Reference Substance (en)>
Grindelic acid

>  <Product number>
84799

>  <CAS number>
1438-57-9

>  <Molecular formula>
C20H32O3

>  <Molecular weight>
320.47

>  <Class>
Isoprenoids

>  <Occurrence>
Grindelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/84799

>  <SMILES>
C[C@](CC1)(CC(O)=O)O[C@]21C(C)=CC[C@@]3([H])C(C)(C)CCC[C@@]32C

$$$$
C11H10O5
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.0719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
 15 16  1  0        0
  1 13  1  0        0
  2 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  3 12  1  0        0
M  END
>  <Reference Substance (en)>
Tomentin

>  <Product number>
85354

>  <CAS number>
28449-62-9

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.19

>  <Synonyms>
5-Hydroxy 6,7-dimethoxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.
Jatropha sp.
Sphaeralcea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85354

>  <SMILES>
O=C(O1)C=CC(C1=C2)=C(O)C(OC)=C2OC

$$$$
C20H22O9
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
 11 16  1  0        0
  2 17  1  0        0
  1 18  1  0        0
 19 18  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 19  1  0        0
 20 25  1  1        0
 21 26  1  6        0
 22 27  1  1        0
 23 28  1  6        0
 28 29  1  0        0
M  END
>  <Reference Substance (en)>
trans-Piceatannol 3'-glucoside

>  <Product number>
85355

>  <CAS number>
94356-26-0

>  <Molecular formula>
C20H22O9

>  <Molecular weight>
406.38

>  <Synonyms>
Quzhaqigan

>  <Class>
Phenylpropanes

>  <Occurrence>
Larix sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85355

>  <SMILES>
OC1=CC(/C=C/C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C2)=CC(O)=C1

$$$$
C9H12N4O3
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4006    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  1  9  1  0        0
  4 10  2  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  0        0
 12 15  2  0        0
 11 16  1  0        0
M  END
>  <Reference Substance (en)>
Theacrine

>  <Product number>
85531

>  <CAS number>
2309-49-1

>  <Molecular formula>
C9H12N4O3

>  <Molecular weight>
224.22

>  <Synonyms>
1,3,7,9-Tetramethyluric acid

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85531

>  <SMILES>
CN1C(N(C)C(C2=C1N(C)C(N2C)=O)=O)=O

$$$$
C20H24O4
  cdxl220010282517572D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 16 15  1  0        0
  3 18  1  0        0
 19  7  1  0        0
  3  4  1  0        0
 18 20  2  0        0
 18 19  1  0        0
  5 21  1  1        0
  7 22  1  6        0
  3 23  1  6        0
  9 24  1  0        0
  4 25  1  6        0
  8 26  2  0        0
M  END
>  <Reference Substance (en)>
Ballonigrine

>  <Product number>
85532

>  <CAS number>
62340-62-9

>  <Molecular formula>
C20H24O4

>  <Molecular weight>
328.40

>  <Class>
Isoprenoids

>  <Occurrence>
Ballota sp.
Otostegia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85532

>  <SMILES>
O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])[C@@](O1)([H])C(C(C)=C3CCC4=COC=C4)=O

$$$$
C42H66O22
  cdxl220010282517572D

 70 77  0  0  1  0  0  0  0  0999 V2000
   -4.0314   -3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -2.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5677   -1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2803   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766   -3.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -3.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963   -1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -4.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -2.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -3.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -0.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -0.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    1.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    1.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    3.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    4.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -2.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    4.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    2.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    3.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  2  1  0        0
  4  8  1  1        0
  6  9  1  1        0
  5 10  1  6        0
  7 11  1  6        0
  8 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 24 27  1  0        0
 21 28  1  1        0
 28 27  1  0        0
 27 29  2  0        0
 15 30  1  0        0
 15 31  1  1        0
 16 32  1  1        0
 22 33  1  1        0
 17 34  1  6        0
 24 35  1  6        0
 30 36  2  0        0
  1 30  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 35 37  1  0        0
 42 43  1  6        0
 41 44  1  1        0
 40 45  1  6        0
 39 46  1  1        0
 44 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 47  1  0        0
 37 53  1  6        0
 47 54  1  6        0
 52 55  1  6        0
 49 56  1  1        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 57  1  0        0
 43 58  1  0        0
 46 63  1  0        0
 56 64  1  0        0
 50 65  1  6        0
 51 66  1  1        0
 61 67  1  1        0
 60 68  1  6        0
 59 69  1  1        0
 58 70  1  1        0
M  END
>  <Reference Substance (en)>
Rebaudioside F

>  <Product number>
85642

>  <CAS number>
438045-89-7

>  <Molecular formula>
C43H68O22

>  <Molecular weight>
936.99

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85642

>  <SMILES>
O[C@H]([C@H]1O)[C@H](O)[C@@H](CO)O[C@H]1OC([C@]2(C)CCC[C@]3([H])[C@]2([H])CC[C@]4(C5)[C@@]3([H])CC[C@](C5=C)(O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C
@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)C4)=O

$$$$
C18H27NO7
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.9305    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    0.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    2.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    1.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    0.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -1.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  5  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 15 17  2  0        0
 16 18  1  1        0
 12 19  1  6        0
 11 20  1  6        0
 20 21  1  0        0
 10 22  2  0        0
  6 13  1  0        0
 20 23  1  0        0
 11 12  1  0        0
 12 24  1  1        0
 16 25  1  6        0
 25 26  1  0        0
  1 27  1  6        0
 11 28  1  1        0
M  END
>  <Reference Substance (en)>
Junceine

>  <Product number>
85643

>  <CAS number>
480-53-5

>  <Molecular formula>
C18H27NO7

>  <Molecular weight>
369.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85643

>  <SMILES>
O=C1OCC2=CCN3[C@@]2([H])[C@H](OC([C@]([C@@](C)(O)[C@@]1(CO)O)([H])C(C)C)=O)CC3

$$$$
C18H27NO8
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
    1.6460    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.2587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    2.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -1.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    1.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -1.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.2587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  5  9  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 15 17  2  0        0
 16 18  1  1        0
 12 19  1  6        0
 11 20  1  6        0
 20 21  1  0        0
 10 22  2  0        0
  6 13  1  0        0
 20 23  1  0        0
 11 12  1  0        0
 12 24  1  1        0
 16 25  1  6        0
 25 26  1  0        0
  1 27  1  6        0
 11 28  1  1        0
  2 29  1  0        0
M  CHG  2   2   1  29  -1
M  END
>  <Reference Substance (en)>
Junceine N-oxide

>  <Product number>
85644

>  <CAS number>
-

>  <Molecular formula>
C18H27NO8

>  <Molecular weight>
385.41

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85644

>  <SMILES>
O=C1OCC2=CC[N+]3([O-])[C@@]2([H])[C@H](OC([C@]([C@@](C)(O)[C@@]1(CO)O)([H])C(C)C)=O)CC3

$$$$
C12H16O8
  cdxl220010282517572D

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  6  8  1  0        0
  4  9  1  0        0
 10  7  1  1        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 12 16  1  1        0
 16 17  1  0        0
 13 18  1  6        0
 14 19  1  1        0
 15 20  1  6        0
M  END
>  <Reference Substance (en)>
Phlorin

>  <Product number>
85690

>  <CAS number>
28217-60-9

>  <Molecular formula>
C12H16O8

>  <Molecular weight>
288.25

>  <Synonyms>
Phloroglucinol 1-O-beta-D-glucoside

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Cannabis sp.
Citrus sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85690

>  <SMILES>
OC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

$$$$
C5H7NOS
  cdxl220010282517572D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.8026    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.7386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  2  0        0
  3  7  1  0        0
  7  8  2  0        0
M  END
>  <Reference Substance (en)>
DL-Goitrin

>  <Product number>
85696

>  <CAS number>
13190-34-6

>  <Molecular formula>
C5H7NOS

>  <Molecular weight>
129.18

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85696

>  <SMILES>
S=C1OC(C=C)CN1

$$$$
C21H30O2
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -0.0000   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  5  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  2 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  6 18  1  0        0
  4 19  1  0        0
 11 20  1  0        0
 21 22  1  0        0
 22 23  2  0        0
  8 22  1  1        0
M  END
>  <Reference Substance (en)>
Cannabidiol

>  <Product number>
85705

>  <CAS number>
13956-29-1

>  <Molecular formula>
C21H30O2

>  <Molecular weight>
314.46

>  <Synonyms>
CBD

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85705

>  <SMILES>
CCCCCC1=CC(O)=C([C@H]2[C@H](C(C)=C)CCC(C)=C2)C(O)=C1

$$$$
C23H25NO3
  cdxl220010282517572D

 28 32  0  0  1  0  0  0  0  0999 V2000
   -0.4368   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 13 23  1  0        0
  8 25  1  0        0
  9 27  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  6  1  0        0
  3 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  4  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18  2  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
 16 22  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Antofine

>  <Product number>
85707

>  <CAS number>
32671-82-2

>  <Molecular formula>
C23H25NO3

>  <Molecular weight>
363.45

>  <Synonyms>
Alkaloid A from Cynanchum vincetoxicum; 7-Demethoxytylophorine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynanchum sp.
Cryptocarya sp.
Ficus sp.
Tylophora sp.
Vincetoxicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85707

>  <SMILES>
[H][C@@](N1C2)(CCC1)CC3=C2C(C=CC(OC)=C4)=C4C(C=C5OC)=C3C=C5OC

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -3.9297   -1.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -3.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    3.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0        0
  8  2  1  0        0
 10  3  1  0        0
 18  4  1  0        0
 14  5  2  0        0
 13  6  2  0        0
  7 12  1  0        0
  8  7  2  0        0
  9  8  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  2  0        0
 12 13  1  0        0
 14 11  1  0        0
 15 14  1  0        0
 16 13  1  0        0
 16 15  1  0        0
 17 20  1  0        0
 16 17  2  0        0
 18 15  2  0        0
 19 18  1  0        0
 20 19  2  0        0
 21  4  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 27 28  1  0        0
 24 29  1  1        0
 23 30  1  6        0
 22 31  1  1        0
M  END
>  <Reference Substance (en)>
Aloe emodin 8-glucoside

>  <Product number>
85718

>  <CAS number>
33037-46-6

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
1-Hydroxy 3-hydroxymethylanthraquinone 8-glucoside

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85718

>  <SMILES>
OCC1=CC(C(C2=CC=C3)=O)=C(C(C2=C3O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=O)C(O)=C1

$$$$
C29H32O11
  cdxl220010282517572D

 40 43  0  0  1  0  0  0  0  0999 V2000
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0        0
  1 39  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 11  6  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 16 17  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  2  0        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 25 28  1  0        0
 15 29  1  1        0
 14 30  1  6        0
 13 31  1  1        0
 31 32  1  0        0
  9 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  1        0
  7 37  2  0        0
  3 38  1  0        0
M  END
>  <Reference Substance (en)>
Aloeresin D

>  <Product number>
85719

>  <CAS number>
105317-67-7

>  <Molecular formula>
C29H32O11

>  <Molecular weight>
556.56

>  <Class>
Phenylpropanes

>  <Occurrence>
Aloe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85719

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C3=C4C(C(C=C(C[C@H](O)C)O4)=O)=C(C)C=C3OC

$$$$
C19H23NO3
  cdxl220010282517572D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -1.7863   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
  1 20  1  0        0
  2 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  1        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  9 18  1  0        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
Armepavine

>  <Product number>
85720

>  <CAS number>
524-20-9

>  <Molecular formula>
C19H23NO3

>  <Molecular weight>
313.39

>  <Synonyms>
Alkaloid D from Evonymus europaea; Evoeuropine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Nelumbo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85720

>  <SMILES>
CN([C@@H]1CC2=CC=C(O)C=C2)CCC(C1=C3)=CC(OC)=C3OC

$$$$
C16H13NO4
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.5724    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Avenanthramide D

>  <Product number>
85721

>  <CAS number>
115610-36-1

>  <Molecular formula>
C16H13NO4

>  <Molecular weight>
283.28

>  <Synonyms>
Avenanthramide 1p; N-p-Coumaroylanthranilic acid; Dianthramide P

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Avena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85721

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)NC2=C(C=CC=C2)C(O)=O

$$$$
C19H16ClNO4
  cdxl220010282517572D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.4443   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.0682    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1194   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -2.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -1.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.7101    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  2 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 16 13  1  0        0
 17 18  1  0        0
  3 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
M  CHG  2  10   1  25  -1
M  END
>  <Reference Substance (en)>
Berberrubine chloride

>  <Product number>
85722

>  <CAS number>
15401-69-1

>  <Molecular formula>
C19H16NO4Cl

>  <Molecular weight>
357.79

>  <Synonyms>
9-Berberoline chloride; Beroline chloride; 9-Demethoxy 9-hydroxyberberinium chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Berberis sp.
Phellodendron sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85722

>  <SMILES>
OC1=C(C=[N+](CCC2=C3C=C4C(OCO4)=C2)C3=C5)C5=CC=C1OC.[Cl-]

$$$$
C27H28O14
  cdxl220010282517572D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
 18 17  1  6        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 22 24  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  2  0        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  2  0        0
 31 33  1  0        0
 29 34  1  0        0
 29 35  1  0        0
 21 36  1  1        0
 20 37  1  6        0
 19 38  1  1        0
 14 39  1  0        0
  7 40  2  0        0
  3 41  1  0        0
M  END
>  <Reference Substance (en)>
Chamaemeloside

>  <Product number>
85723

>  <CAS number>
173356-77-9

>  <Molecular formula>
C27H28O14

>  <Molecular weight>
576.50

>  <Synonyms>
Apigenin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]

>  <Class>
Flavonoids

>  <Occurrence>
Anthemis sp.
Chamaemelum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85723

>  <SMILES>
O=C(CC(O)(C)CC(O)=O)OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C2

$$$$
C21H18O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -0.7153    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -1.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -2.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0        0
 29 31  1  0        0
 24 29  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 20 18  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 22 27  1  6        0
 23 28  1  1        0
M  END
>  <Reference Substance (en)>
Chrysin 7-glucuronide

>  <Product number>
85724

>  <CAS number>
35775-49-6

>  <Molecular formula>
C21H18O10

>  <Molecular weight>
430.36

>  <Synonyms>
5,7-Dihydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Oroxylum sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85724

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=CC=C4)=C1

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4995   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -2.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    2.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 15 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Chrysoeriol

>  <Product number>
85725

>  <CAS number>
491-71-4

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.26

>  <Synonyms>
Luteolin 3'-methyl ether; 3'-Methoxyapigenin; 3'-O-Methylluteolin; 4',5,7-Trihydroxy 3'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Baccharis sp.
Chrysanthemum sp.
Eriodictyon sp.
Euphrasia sp.
Euria sp.
Lonicera sp.
Lycopodium sp.
Marrubium sp.
Medicago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85725

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O)C(OC)=C3)=C1

$$$$
C23H24O11
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -3.5747   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -2.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -2.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    1.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    2.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   -0.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -2.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 33 34  1  0        0
  1 31  1  0        0
  2 33  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
 14 19  1  0        0
 20 19  1  1        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 25 26  1  6        0
 24 27  1  1        0
 23 28  1  6        0
 22 29  1  1        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Cirsimarin

>  <Product number>
85726

>  <CAS number>
13020-19-4

>  <Molecular formula>
C23H24O11

>  <Molecular weight>
476.43

>  <Synonyms>
Cirsimaretin; Cirsimaritin 4'-glucoside; Cirsitakaoside; 4',5-Dihydroxy 6,7-dimethoxyflavone 4'-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Cirsium sp.
Citrus sp.
Microtea sp.
Polygonum sp.
Rosmarinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85726

>  <SMILES>
O=C1C2=C(O)C(OC)=C(C=C2OC(C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)=C1)OC

$$$$
C20H30O2
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -2.1436    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  1  0        0
  3 22  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 12 17  1  1        0
 10 18  1  1        0
  5 19  1  6        0
  4 20  1  1        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Continentalic acid

>  <Product number>
85727

>  <CAS number>
19889-23-7

>  <Molecular formula>
C20H30O2

>  <Molecular weight>
302.45

>  <Synonyms>
Pimaradienoic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Acanthopanax sp.
Aralia sp.
Viguiera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85727

>  <SMILES>
C=C[C@]1(C)C=C2CC[C@]3([H])[C@](CCC[C@@]3(C)[C@]2([H])CC1)(C)C(O)=O

$$$$
C24H22O14
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -3.9369    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    1.8582    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -1.8592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9371   -3.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 24 28  1  1        0
 22 29  1  1        0
 13 30  1  0        0
 25 31  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
 34 36  1  0        0
 36 37  1  0        0
 36 38  2  0        0
M  CHG  2  10   1  37  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-(6''-malonylglucoside)

>  <Product number>
85728

>  <CAS number>
171828-62-9

>  <Molecular formula>
C24H22O14

>  <Molecular weight>
534.42

>  <Class>
Flavonoids

>  <Occurrence>
Allium sp.
Citrus sp.
Echinacea sp.
Zea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85728

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC([O-])=O)=O)O4)C=C1

$$$$
C30H50O
  cdxl220010282517572D

 34 38  0  0  1  0  0  0  0  0999 V2000
   -3.7067   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -2.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -1.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  6        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
 17 26  1  6        0
 12 27  1  1        0
 11 28  1  6        0
  9 29  1  1        0
  5 30  1  1        0
 10 30  1  1        0
  4 31  1  6        0
  2 32  1  1        0
  3 33  1  0        0
  3 34  1  0        0
M  END
>  <Reference Substance (en)>
Cycloartenol

>  <Product number>
85729

>  <CAS number>
469-38-5

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.72

>  <Synonyms>
Handianol

>  <Class>
Isoprenoids

>  <Occurrence>
Calendula sp.
Euphorbia sp.
Garcinia sp.
Glycine sp.
Larix sp.
Ononis sp.
Oryza sp.
Persea sp.
Phytolacca sp.
Pistacia sp.
Sambucus sp.
Smilax sp.
Taraxacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85729

>  <SMILES>
C[C@H](CCC=C(C)C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C5)[C@]35CC[C@@]21C

$$$$
C15H16O9
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
  1 13  1  0        0
 14 13  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 15 20  1  1        0
 16 21  1  6        0
 17 22  1  1        0
 18 23  1  6        0
 23 24  1  0        0
M  END
>  <Reference Substance (en)>
Daphnin

>  <Product number>
85730

>  <CAS number>
486-55-5

>  <Molecular formula>
C15H16O9

>  <Molecular weight>
340.28

>  <Synonyms>
Daphnetin 7-glucoside; Daphnoside; 8-Hydroxycoumarin 7-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Daphne sp.
Gnidia sp.
Ovidia sp.
Stellera sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85730

>  <SMILES>
O=C1C=CC2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=C2O1

$$$$
C26H44O8
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -2.7691   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    0.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -0.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  2 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 15 18  1  1        0
  2 19  1  6        0
  5 20  1  6        0
 10 21  1  1        0
  9 22  1  6        0
 11 23  1  0        0
 11 24  1  0        0
 12 25  1  1        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 28 32  1  1        0
 29 33  1  6        0
 30 34  1  1        0
 31 35  1  6        0
 26 36  1  6        0
 32 37  1  0        0
M  END
>  <Reference Substance (en)>
Darutoside 

>  <Product number>
85731

>  <CAS number>
59219-65-7

>  <Molecular formula>
C26H44O8

>  <Molecular weight>
484.62

>  <Synonyms>
Darutigenol 3-glucoside

>  <Class>
Isoprenoids

>  <Occurrence>
Sigesbeckia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85731

>  <SMILES>
OC[C@H](O)[C@@]1(C)CC[C@]2([H])C(CC[C@@]3([H])[C@@]2(C)CC[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)=C1

$$$$
C15H14O3
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0        0
  2 17  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 13 15  1  0        0
 11 16  1  0        0
M  END
>  <Reference Substance (en)>
Desoxyrhapontigenin

>  <Product number>
85733

>  <CAS number>
33626-08-3

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.27

>  <Synonyms>
3,5-Dihydroxy 4'-methoxy trans-stilbene; 4-Methoxyresveratrol; 4'-Methoxy 3,5-stilbenediol; 4'-O-Methylresveratrol; Resveratrol 4'-methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85733

>  <SMILES>
OC1=CC(/C=C/C2=CC=C(C=C2)OC)=CC(O)=C1

$$$$
C31H46O15S
  cdxl220010282517572D

 51 55  0  0  1  0  0  0  0  0999 V2000
   -0.0412    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991   -0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    1.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.0956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    2.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   -2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  2  0        0
 46 48  1  0        0
 49 50  2  0        0
 49 51  1  0        0
  3 46  1  0        0
  3 49  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  1 15  1  1        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 17 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  0        0
 18 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  2  0        0
 30 33  2  0        0
 20 34  1  6        0
 34 35  1  0        0
 19 36  1  1        0
  5 37  1  6        0
  9 38  1  0        0
 12 39  1  0        0
 39 40  2  0        0
 38 41  1  6        0
 38 39  1  0        0
 16 42  1  1        0
  4 43  1  1        0
 10 44  1  1        0
 12 45  1  6        0
M  END
>  <Reference Substance (en)>
4'-Desulfocarboxyatractylic acid

>  <Product number>
85734

>  <CAS number>
175447-19-5

>  <Molecular formula>
C31H46O15S

>  <Molecular weight>
690.75

>  <Class>
Isoprenoids

>  <Occurrence>
Atractylis sp.
Callilepis sp.
Wedelia sp.
Xanthium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85734

>  <SMILES>
O=C(CC(C)C)O[C@H]([C@@H](OS(O)(=O)=O)[C@H](O)[C@@H](CO)O1)[C@]1([H])O[C@@H]2CC([C@](CC[C@]3([C@H]4O)[C@@]5([H])CC[C@](C4=C)([H])C3)([H])[C@@]5(C)C2)(C(O)=O)C(O)=O

$$$$
C16H15NO4
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.2151    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
  5 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 15 18  1  0        0
M  END
>  <Reference Substance (en)>
Dihydroavenanthramide D

>  <Product number>
85735

>  <CAS number>
697235-49-7

>  <Molecular formula>
C16H15NO4

>  <Molecular weight>
285.29

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Avena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85735

>  <SMILES>
O=C(CCC1=CC=C(O)C=C1)NC2=CC=CC=C2C(O)=O

$$$$
C20H26O4
  cdxl220010282517572D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 15 21  1  0        0
  3 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 17  1  6        0
  9 18  1  1        0
 14 19  1  0        0
  2 20  1  0        0
M  END
>  <Reference Substance (en)>
meso-Dihydroguaiaretic acid

>  <Product number>
85736

>  <CAS number>
66322-34-7

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.42

>  <Class>
Phenylpropanes

>  <Occurrence>
Guaiacum sp.
Kadsura sp.
Larrea sp.
Machilus sp.
Myristica sp.
Saururus sp.
Schisandra sp.
Styrax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85736

>  <SMILES>
C[C@@H]([C@@H](C)CC1=CC=C(O)C(OC)=C1)CC2=CC=C(O)C(OC)=C2

$$$$
C22H20O12
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -1.0617   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    0.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -1.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -2.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -2.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 32 33  2  0        0
 32 34  1  0        0
 15 30  1  0        0
 25 32  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  7 11  2  0        0
  9 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 22 28  1  1        0
 24 29  1  1        0
 21 20  1  6        0
M  END
>  <Reference Substance (en)>
Diosmetin 7-glucuronide

>  <Product number>
85737

>  <CAS number>
35110-20-4

>  <Molecular formula>
C22H20O12

>  <Molecular weight>
476.39

>  <Synonyms>
3',5,7-Trihydroxy 4'-methoxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Chrysanthemum sp.
Dracocephalum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85737

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC(O)=C(C=C4)OC)=C1

$$$$
C31H52O
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -3.7112   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  1        0
 18 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  1  0        0
 23 26  1  0        0
 17 27  1  1        0
 12 28  1  6        0
 11 29  1  1        0
  5 30  1  1        0
  4 31  1  6        0
  3 32  1  0        0
  3 33  1  0        0
  2 34  1  1        0
M  END
>  <Reference Substance (en)>
Euphorbol

>  <Product number>
85738

>  <CAS number>
566-14-3

>  <Molecular formula>
C31H52O

>  <Molecular weight>
440.74

>  <Synonyms>
Euphorbadienol; 24-Methyltirucalla 8,24-dien 3beta-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Elaeophorbia sp.
Euphorbia sp.
Synadenium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85738

>  <SMILES>
C[C@@H](CCC(C(C)C)=C)[C@]1([H])CC[C@]([C@@]1(C)CC2)(C)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@@H](O)CC4

$$$$
C20H24O9
  cdxl220010282517572D

 32 36  0  0  1  0  0  0  0  0999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 10  1  0        0
 15 18  2  0        0
 16 19  1  6        0
 17 20  1  0        0
  6 21  1  1        0
  1 22  2  0        0
  3 23  1  0        0
  4 24  1  6        0
  8 25  1  1        0
 12 26  2  0        0
 13 27  1  1        0
 14 28  1  1        0
 10 29  1  6        0
  5 30  1  1        0
 17 31  1  1        0
 31 32  1  0        0
  9 32  1  1        0
M  END
>  <Reference Substance (en)>
Eurycomanone

>  <Product number>
85739

>  <CAS number>
84633-29-4

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.40

>  <Synonyms>
Pasakbumin A

>  <Class>
Isoprenoids

>  <Occurrence>
Eurycoma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85739

>  <SMILES>
C=C1[C@]([C@@]2([C@]3([H])[C@@](O)(OC2)[C@@H]1O)[C@@](O4)([H])C[C@@]([C@]3(C)[C@@H]5O)([H])C(C)=CC5=O)(O)[C@@H](O)C4=O

$$$$
C42H70O12
  cdxl220010282517572D

 59 64  0  0  1  0  0  0  0  0999 V2000
   -1.5678    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    0.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    3.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    3.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    3.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -1.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -3.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -4.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402    0.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691    2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
 17 19  1  1        0
 11 20  1  6        0
 12 21  1  1        0
  9 22  1  1        0
  5 23  1  1        0
 10 24  1  6        0
 19 25  2  0        0
  3 26  1  0        0
  3 27  1  0        0
  4 28  1  6        0
 13 29  1  1        0
 18 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 35 36  1  6        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 32 43  1  1        0
 43 44  1  0        0
 33 45  1  6        0
 38 46  1  1        0
 39 47  1  6        0
 40 48  1  1        0
 41 49  1  6        0
 49 50  1  0        0
 37 51  1  1        0
 34 52  1  1        0
 30 53  1  6        0
 19 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  2  0        0
 57 58  1  0        0
 57 59  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rk1

>  <Product number>
85740

>  <CAS number>
494753-69-4

>  <Molecular formula>
C42H70O12

>  <Molecular weight>
767.00

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85740

>  <SMILES>
C[C@]12[C@]3(C)CC[C@@]4([H])C(C)(C)[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]1([H])[C@@H](C(CCC=C(C)C)=C)C
C2

$$$$
C13H24KNO10S3
  cdxl220010282517572D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8413   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.1213    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 12 11  1  6        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 14 17  2  0        0
 12 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 12  1  0        0
 18 23  1  1        0
 19 24  1  6        0
 20 25  1  1        0
 21 26  1  6        0
 26 27  1  0        0
M  CHG  2  15  -1  28   1
M  END
>  <Reference Substance (en)>
Glucoalyssin potassium salt

>  <Product number>
85742

>  <CAS number>
499-37-6

>  <Molecular formula>
C13H24NO10S3K

>  <Molecular weight>
489.62

>  <Synonyms>
Glucoallysin potassium salt; Glucoalyssinin potassium salt; 5-Methylsulfinylpentylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Alyssum sp.
Brassica sp.
Eruca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85742

>  <SMILES>
CS(CCCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS([O-])(=O)=O)=O.[K+]

$$$$
C17H32KNO10S3
  cdxl220010282517572D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038    0.1213    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10  9  1  6        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 12 15  2  0        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 10  1  0        0
 16 21  1  1        0
 17 22  1  6        0
 18 23  1  1        0
 19 24  1  6        0
 24 25  1  0        0
  1 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
M  CHG  2  13  -1  32   1
M  END
>  <Reference Substance (en)>
Glucoarabin potassium salt

>  <Product number>
85743

>  <CAS number>
67920-64-3

>  <Molecular formula>
C17H32NO10S3K

>  <Molecular weight>
545.73

>  <Synonyms>
Glucoaratin potassium salt; 9-Methylsulfinylnonylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85743

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CCCCCCCCCS(C)=O)(=O)=O.[K+]

$$$$
C18H34KNO10S3
  cdxl220010282517572D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -1.0717    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.5338    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
 10  9  1  6        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 12 15  2  0        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 10  1  0        0
 16 21  1  1        0
 17 22  1  6        0
 18 23  1  1        0
 19 24  1  6        0
 24 25  1  0        0
  1 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  2  0        0
M  CHG  2  13  -1  33   1
M  END
>  <Reference Substance (en)>
Glucocamelinin potassium salt

>  <Product number>
85744

>  <CAS number>
67884-10-0

>  <Molecular formula>
C18H34NO10S3K

>  <Molecular weight>
559.76

>  <Synonyms>
10-Methylsulfinyldecylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85744

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CCCCCCCCCCS(C)=O)(=O)=O.[K+]

$$$$
C8H14KNO9S2
  cdxl220010282517572D

 21 20  0  0  1  0  0  0  0  0999 V2000
    0.5947    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9612    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    0.7401    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  5  4  1  6        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  7 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
M  CHG  2   8  -1  21   1
M  END
>  <Reference Substance (en)>
Glucocapparin potassium salt

>  <Product number>
85745

>  <CAS number>
15592-33-3

>  <Molecular formula>
C8H14NO9S2K

>  <Molecular weight>
371.43

>  <Synonyms>
Methylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Capparis sp.
Cleome sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85745

>  <SMILES>
C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS([O-])(=O)=O.[K+]

$$$$
C14H26KNO10S3
  cdxl220010282517572D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -3.2150    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.5338    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  8 10  1  0        0
 11 10  1  6        0
  9 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 13 16  2  0        0
 11 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 11  1  0        0
 17 22  1  1        0
 18 23  1  6        0
 19 24  1  1        0
 20 25  1  6        0
 25 26  1  0        0
  1 27  2  0        0
  1 28  1  0        0
M  CHG  2  14  -1  29   1
M  END
>  <Reference Substance (en)>
Glucohesperin potassium salt

>  <Product number>
85746

>  <CAS number>
33049-17-1

>  <Molecular formula>
C14H26NO10S3K

>  <Molecular weight>
503.65

>  <Synonyms>
Glucoalissin potassium salt; Glucohesperalin potassium salt; 6-Methylsulfinylhexylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Hesperis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85746

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CCCCCCS(C)=O)(=O)=O.[K+]

$$$$
C15H20KNO10S2
  cdxl220010282517572D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.1034    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.0849    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 27 28  1  0        0
 23 27  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  5  4  1  6        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  7 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
  1 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
M  CHG  2   8  -1  29   1
M  END
>  <Reference Substance (en)>
Glucolimnanthin potassium salt

>  <Product number>
85747

>  <CAS number>
245550-59-8

>  <Molecular formula>
C15H20NO10S2K

>  <Molecular weight>
477.55

>  <Synonyms>
m-Methoxybenzylglucosinolate potassium salt; m-Methoxyglucotropaeolin potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Lepidium sp.
Limnanthes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85747

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CC2=CC(OC)=CC=C2)(=O)=O.[K+]

$$$$
C20H28KNO14S2
  cdxl220010282517572D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -0.9196    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    0.2081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.2233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.6396    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -2.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    3.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.1455    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  5  4  1  6        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  7 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  5  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
  1 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 28 27  1  6        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 28  1  0        0
 32 34  1  1        0
 31 35  1  6        0
 30 36  1  1        0
 29 37  1  1        0
M  CHG  2   8  -1  38   1
M  END
>  <Reference Substance (en)>
Glucomoringin potassium salt

>  <Product number>
85748

>  <CAS number>
316165-49-8

>  <Molecular formula>
C20H28NO14S2K

>  <Molecular weight>
609.66

>  <Synonyms>
4-Rhamnosyloxybenzylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Moringa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85748

>  <SMILES>
[O-]S(O/N=C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)\CC2=CC=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C=C2)(=O)=O.[K+]

$$$$
C16H14O5
  cdxl220010282517572D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  4 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  7 16  2  0        0
  2 17  1  0        0
  6 18  1  0        0
 13 19  1  0        0
M  END
>  <Reference Substance (en)>
Helichrysetin

>  <Product number>
85749

>  <CAS number>
62014-87-3

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
2',4,4'-Trihydroxy 6'-methoxychalcone

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Helichrysum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85749

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C=C1)C2=C(O)C=C(O)C=C2OC

$$$$
C17H14O5
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1436   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 14 19  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
5-Hydroxy 4',7-dimethoxyflavone

>  <Product number>
85750

>  <CAS number>
5128-44-9

>  <Molecular formula>
C17H14O5

>  <Molecular weight>
298.29

>  <Synonyms>
Acacetin 7-methyl ether; Apigenin 4',7-dimethyl ether; 4',7-Dimethylapigenin; Genkwanin 4'-methyl
ether; 4'-Methoxytectochrysin; 7-Methylacacetin

>  <Class>
Flavonoids

>  <Occurrence>
Alpinia sp.
Aquilaria sp.
Artemisia sp.
Citrus sp.
Daphne sp.
Kaempferia sp.
Lonicera sp.
Rosmarinus sp.
Scutellaria sp.
Turnera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85750

>  <SMILES>
O=C(C=C(C1=CC=C(C=C1)OC)O2)C(C2=C3)=C(O)C=C3OC

$$$$
C27H30O14
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 27 28  1  0        0
 29 28  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 29  1  0        0
 22 35  1  1        0
 23 36  1  6        0
 24 37  1  1        0
 33 38  1  1        0
 32 39  1  6        0
 31 40  1  1        0
 30 41  1  1        0
M  END
>  <Reference Substance (en)>
Isorhoifolin

>  <Product number>
85751

>  <CAS number>
552-57-8

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Synonyms>
Apigenin 7-rutinoside; 4',5,7-Trihydroxyflavone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Chrysanthemum sp.
Citrus sp.
Cynara sp.
Lonicera sp.
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85751

>  <SMILES>
OC(C=C1)=CC=C1C2=CC(C3=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C3O2)=O

$$$$
C10H8O4
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.0719    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
  1 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  2 11  1  0        0
  9 12  2  0        0
M  END
>  <Reference Substance (en)>
Isoscopoletin

>  <Product number>
85752

>  <CAS number>
776-86-3

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Synonyms>
Esculetin 7-methyl ether; 6-Hydroxy 7-methoxycoumarin; 7-Methoxyesculetin

>  <Class>
Phenylpropanes

>  <Occurrence>
Erigeron sp.
Euphorbia sp.
Fraxinus sp.
Mentzelia sp.
Morinda sp.
Olea sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85752

>  <SMILES>
OC(C=C(C=CC(O1)=O)C1=C2)=C2OC

$$$$
C27H30O14
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17  6  1  6        0
 18  2  1  6        0
  1 19  1  0        0
  3 20  1  0        0
  7 21  2  0        0
 14 22  1  0        0
 17 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 17  1  0        0
 18 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 18  1  0        0
 26 33  1  6        0
 25 34  1  1        0
 24 35  1  6        0
 23 36  1  1        0
 28 37  1  1        0
 29 38  1  1        0
 30 39  1  6        0
 31 40  1  1        0
 33 41  1  0        0
M  END
>  <Reference Substance (en)>
Isoviolanthin

>  <Product number>
85753

>  <CAS number>
40788-84-9

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Synonyms>
Apigenin 6-C-rhamnoside 8-C-glucoside; 6-C-Rhamnosyl 8-C-glucosylapigenin; 6-C-Rhamnosylvitexin; 4',5,7-Trihydroxyflavone 6-C-rhamnoside 8-C-glucoside; Vitexin 6-C-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Dendrobium sp.
Glycyrrhiza sp.
Microcos sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85753

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C20H26O4
  cdxl220010282517572D

 26 31  0  0  1  0  0  0  0  0999 V2000
   -0.2134    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  2 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  3  2  0        0
 16 18  2  0        0
 17 19  1  0        0
  2 20  1  6        0
  1 20  1  6        0
  4 21  1  6        0
  5 21  1  6        0
  9 22  1  6        0
 10 23  1  1        0
 11 24  1  0        0
 11 25  1  0        0
  6 26  1  6        0
M  END
>  <Reference Substance (en)>
Jolkinolide B

>  <Product number>
85754

>  <CAS number>
37905-08-1

>  <Molecular formula>
C20H26O4

>  <Molecular weight>
330.42

>  <Class>
Isoprenoids

>  <Occurrence>
Euphorbia sp.
Suregada sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85754

>  <SMILES>
O=C1O[C@@]2(O3)[C@H]3[C@]4([H])[C@@]5(CC[C@@]6([H])[C@@]4(C)CCCC6(C)C)[C@H](O5)C2=C1C

$$$$
C15H25ClN2O
  cdxl220010282517572D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -2.2181   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    0.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    1.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    1.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -1.3015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 14 18  2  0        0
  7 19  1  6        0
  5 20  1  1        0
  9 21  1  6        0
 11 22  1  6        0
M  END
>  <Reference Substance (en)>
(+)-Lupanine hydrochloride

>  <Product number>
85755

>  <CAS number>
1025-39-4

>  <Molecular formula>
C15H24N2O × HCl

>  <Molecular weight>
284.82

>  <Synonyms>
(+)-2-Oxosparteine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Caulophyllum sp.
Chamaecytisus sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Sophora sp.
Spartium sp.
Thermopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85755

>  <SMILES>
O=C(CCC1)N2[C@@]1([H])[C@@]3([H])C[C@](C2)([H])[C@]4([H])CCCCN4C3.Cl

$$$$
C13H24N2O11
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.9296    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  0        0
  7  6  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
 11 13  1  6        0
 13 14  1  0        0
 15 14  1  1        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 20 21  1  6        0
 19 22  1  1        0
 18 23  1  6        0
 10 24  1  1        0
  9 25  1  6        0
  8 26  1  1        0
M  END
>  <Reference Substance (en)>
Macrozamin

>  <Product number>
85756

>  <CAS number>
6327-93-1

>  <Molecular formula>
C13H24N2O11

>  <Molecular weight>
384.34

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cycas sp.
Heterosmilax sp.
Macrozamia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85756

>  <SMILES>
C/[N+]([O-])=N/CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O1

$$$$
C18H16O8
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.8594   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -2.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  2 21  1  0        0
 15 23  1  0        0
 13 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
6-Methoxytricin

>  <Product number>
85757

>  <CAS number>
76015-42-4

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.31

>  <Synonyms>
4',5,7-Trihydroxy 3',5',6-trimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85757

>  <SMILES>
OC1=C(C(C=C(C2=CC(OC)=C(O)C(OC)=C2)O3)=O)C3=CC(O)=C1OC

$$$$
C9H16KNO10S3
  cdxl220010282517572D

 24 23  0  0  1  0  0  0  0  0999 V2000
    0.4097   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3170   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    0.8125    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  6        0
  7  8  1  0        0
  3  9  1  1        0
  2 10  1  6        0
  1 11  1  1        0
  6 12  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
 17 20  2  0        0
 14 21  1  0        0
 21 22  2  0        0
 21 23  1  0        0
M  CHG  2  18  -1  24   1
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  1  14
M  SMT   1 11
M  SDI   1  4   -0.4153    1.4437   -0.4153    1.8562
M  SDI   1  4    1.2347    1.8562    1.2347    1.4437
M  END
>  <Reference Substance (en)>
11-Methylsulfinylundecylglucosinolate potassium salt

>  <Product number>
85758

>  <CAS number>
186037-18-3

>  <Molecular formula>
C19H36NO10S3K

>  <Molecular weight>
573.78

>  <Class>
Glucosinolates

>  <Occurrence>
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85758

>  <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](S/C(CS(C)=O)=N/OS([O-])(=O)=O)O1.[K+]

$$$$
C34H46O17
  cdxl220010282517572D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  1  5  1  0        0
  3  6  2  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  7 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  1  0        0
  7 15  1  6        0
  9 16  1  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
  5 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27  5  1  0        0
 20 28  1  0        0
 25 29  1  0        0
 30 29  1  6        0
 31 28  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 30 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 30  1  0        0
 37 42  1  1        0
 38 43  1  6        0
 39 44  1  1        0
 40 45  1  6        0
 35 46  1  6        0
 46 47  1  0        0
 34 48  1  1        0
 33 49  1  6        0
 32 50  1  1        0
 45 51  1  0        0
M  END
>  <Reference Substance (en)>
Militarine

>  <Product number>
85759

>  <CAS number>
58139-23-4

>  <Molecular formula>
C34H46O17

>  <Molecular weight>
726.72

>  <Class>
Organic acids & Esters

>  <Occurrence>
Bletilla sp.
Coeloglossum sp.
Cremastra sp.
Gymnadenia sp.
Orchis sp.
Pleione sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85759

>  <SMILES>
O=C(C[C@@](CC(C)C)(O)C(OCC1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1)=O)OCC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3

$$$$
C13H12O3
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
  6 12  1  0        0
  9 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
  8 16  1  0        0
M  END
>  <Reference Substance (en)>
Nepodin

>  <Product number>
85760

>  <CAS number>
3785-24-8

>  <Molecular formula>
C13H12O3

>  <Molecular weight>
216.23

>  <Synonyms>
Dianellidin; Musizine

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85760

>  <SMILES>
OC1=C(C(C)=O)C(C)=CC2=CC=CC(O)=C21

$$$$
C25H32O13
  cdxl220010282517572D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -2.5006    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0        0
  8 38  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  2  0        0
  5  7  1  1        0
  6  8  1  0        0
  8  9  2  0        0
  3 10  1  6        0
  4 11  1  1        0
 11 12  2  0        0
  7 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 10 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 25 30  1  1        0
 26 31  1  6        0
 27 32  1  1        0
 28 33  1  6        0
 33 34  1  0        0
 20 35  1  0        0
 21 36  1  0        0
 24 37  1  1        0
M  END
>  <Reference Substance (en)>
Oleuroside

>  <Product number>
85762

>  <CAS number>
116383-31-4

>  <Molecular formula>
C25H32O13

>  <Molecular weight>
540.51

>  <Class>
Isoprenoids

>  <Occurrence>
Cyperus sp.
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85762

>  <SMILES>
O=C(C1=CO[C@@H](O[C@@]2([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](C=C)[C@@H]1CC(OCCC3=CC(O)=C(O)C=C3)=O)OC

$$$$
C21H22O9
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -0.7185    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    1.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -2.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  7 17  2  0        0
  3 19  1  0        0
  1 18  1  0        0
 20 18  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 22 27  1  6        0
 23 28  1  1        0
 24 29  1  6        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Pinocembroside

>  <Product number>
85763

>  <CAS number>
75829-43-5

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.39

>  <Synonyms>
5,7-Dihydroxyflavanone 7-glucoside; Pinocembrin 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Ficus sp.
Glycyrrhiza sp.
Penthorum sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85763

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C4=CC=CC=C4)C1

$$$$
C15H14O3
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0        0
  3 17  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
 12 16  1  0        0
M  END
>  <Reference Substance (en)>
trans-Pinostilbene

>  <Product number>
85764

>  <CAS number>
42438-89-1

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.27

>  <Synonyms>
3,4'-Dihydroxy 5-methoxy trans-stilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Pinus sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85764

>  <SMILES>
OC1=CC(OC)=CC(/C=C/C2=CC=C(O)C=C2)=C1

$$$$
C17H14O7
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 23 24  1  0        0
  6 21  1  0        0
 14 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
M  END
>  <Reference Substance (en)>
Prudomestin

>  <Product number>
85765

>  <CAS number>
3443-28-5

>  <Molecular formula>
C17H14O7

>  <Molecular weight>
330.29

>  <Synonyms>
Herbacetin 4',8-dimethyl ether; 3,5,7-Trihydroxy 4',8-dimethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Prunus sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85765

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(C=C2)OC)O3)=O)C3=C1OC

$$$$
C15H10O8
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 14 21  1  0        0
  2 22  1  0        0
 13 23  1  0        0
M  END
>  <Reference Substance (en)>
Quercetagetin

>  <Product number>
85766

>  <CAS number>
90-18-6

>  <Molecular formula>
C15H10O8

>  <Molecular weight>
318.24

>  <Synonyms>
3,3',4',5,6,7-Hexahydroxyflavone; 6-Hydroxyquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Calendula sp.
Citrus sp.
Coronilla sp.
Tagetes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85766

>  <SMILES>
OC1=C(O)C(O)=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C21H20O13
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 14 21  1  0        0
 13 22  1  0        0
  2 23  1  0        0
 17 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 25 30  1  1        0
 28 31  1  6        0
 31 32  1  0        0
 27 33  1  1        0
 26 34  1  6        0
M  END
>  <Reference Substance (en)>
Quercetagitrin

>  <Product number>
85767

>  <CAS number>
548-75-4

>  <Molecular formula>
C21H20O13

>  <Molecular weight>
480.38

>  <Synonyms>
3,3',4',5,6,7-Hexahydroxyflavone 7-glucoside; 6-Hydroxyquercetin 7-glucoside; Quercetagetin 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Calendula sp.
Chryasanthemum sp.
Coreopsis sp.
Eupatorium sp.
Helichrysum sp.
Inula sp.
Rudbeckia sp.
Tagetes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85767

>  <SMILES>
OC1=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=CC(OC4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1O

$$$$
C50H80O28
  cdxl220010282517572D

 84 92  0  0  1  0  0  0  0  0999 V2000
   -2.3734   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -2.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -3.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -4.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -4.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -4.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292   -3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0292   -4.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -5.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    3.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292   -1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    1.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    5.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    5.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    4.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    2.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -5.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
 12 18  1  6        0
 10 19  1  1        0
  5 20  1  6        0
  4 21  1  1        0
  3 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 23  1  1        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 27 31  1  1        0
 31 32  1  0        0
 28 33  1  6        0
 29 34  1  1        0
  3 35  1  1        0
 34 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 38 42  1  1        0
 42 43  1  0        0
 39 44  1  6        0
 40 45  1  1        0
 41 46  1  6        0
 36 47  1  6        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 18 48  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 54  1  0        0
 53 60  1  6        0
 60 55  1  0        0
 52 61  1  1        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 62  1  0        0
 50 68  1  1        0
 68 69  1  0        0
 51 70  1  6        0
 64 71  1  1        0
 71 72  1  0        0
 65 73  1  6        0
 66 74  1  1        0
 67 75  1  6        0
 62 76  1  6        0
 55 77  1  1        0
 59 78  1  6        0
 78 79  1  0        0
 58 80  1  1        0
 57 81  1  6        0
 56 82  1  1        0
 48 83  1  6        0
 30 84  1  6        0
M  END
>  <Reference Substance (en)>
Rebaudioside I

>  <Product number>
85768

>  <CAS number>
1220616-34-1

>  <Molecular formula>
C50H80O28

>  <Molecular weight>
1129.15

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85768

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@@](C(O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)=O)(C)CCC[C@@]7(C)[C@]6([H])CC2

$$$$
C50H80O27
  cdxl220010282517572D

 83 91  0  0  1  0  0  0  0  0999 V2000
   -3.0878   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -2.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -3.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -2.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -4.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -4.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -5.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -6.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -5.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -0.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -1.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -3.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -4.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147   -6.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -5.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878   -2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    5.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    4.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    4.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    5.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    5.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    3.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8858    3.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    5.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    6.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    7.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    5.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    4.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    3.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
 12 18  1  6        0
 10 19  1  1        0
  5 20  1  6        0
  4 21  1  1        0
  3 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 23  1  1        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 30 31  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 36 38  1  6        0
 27 39  1  1        0
 39 40  1  0        0
 28 41  1  6        0
 29 42  1  1        0
 34 43  1  6        0
 35 44  1  1        0
 33 45  1  1        0
 32 46  1  1        0
  3 47  1  1        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 18 48  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 54  1  0        0
 53 60  1  6        0
 60 55  1  0        0
 52 61  1  1        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 62  1  0        0
 50 68  1  1        0
 68 69  1  0        0
 51 70  1  6        0
 64 71  1  1        0
 71 72  1  0        0
 65 73  1  6        0
 66 74  1  1        0
 67 75  1  6        0
 62 76  1  6        0
 55 77  1  1        0
 59 78  1  6        0
 78 79  1  0        0
 58 80  1  1        0
 57 81  1  6        0
 56 82  1  1        0
 48 83  1  6        0
M  END
>  <Reference Substance (en)>
Rebaudioside J

>  <Product number>
85769

>  <CAS number>
1313049-59-0

>  <Molecular formula>
C50H80O27

>  <Molecular weight>
1113.15

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85769

>  <SMILES>
C=C1[C@@]2(O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]6(C1)CC[C@]7([H])[C@@](C(O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]8O[C@@]9([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O9)=O)(C)CCC[C@@]7(C)[C@]6([H])CC2

$$$$
C16H22O11
  cdxl220010282517572D

 28 29  0  0  1  0  0  0  0  0999 V2000
    0.3574    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
 26 27  2  0        0
 26 28  1  0        0
  5 23  1  0        0
 22 26  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  8  7  1  1        0
  3  9  1  1        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  8  1  0        0
 11 15  1  1        0
 15 16  1  0        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
  9 20  2  0        0
  2 21  1  1        0
  4 22  1  1        0
M  END
>  <Reference Substance (en)>
Secologanoside

>  <Product number>
85770

>  <CAS number>
59472-23-0

>  <Molecular formula>
C16H22O11

>  <Molecular weight>
390.34

>  <Class>
Isoprenoids

>  <Occurrence>
Gentiana sp.
Ligustrum sp.
Lonicera sp.
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85770

>  <SMILES>
OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@]([C@H](C=C)[C@@H]2CC(O)=O)([H])OC=C2C(O)=O

$$$$
C13H15NO2
  cdxl220010282517572D

 18 21  0  0  1  0  0  0  0  0999 V2000
   -1.9370   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -1.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  4  8  1  0        0
  8  9  1  6        0
  7  9  1  0        0
  7 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  7  1  0        0
 10 14  1  0        0
 14 15  2  0        0
  8 15  1  0        0
 12 16  2  0        0
  8 17  1  0        0
  5 18  1  1        0
M  END
>  <Reference Substance (en)>
Securinine

>  <Product number>
85771

>  <CAS number>
5610-40-2

>  <Molecular formula>
C13H15NO2

>  <Molecular weight>
217.26

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Flueggea sp.
Securinega sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85771

>  <SMILES>
O=C(O1)C=C(C=C2)C31[C@]4([H])N([C@@]2([H])C3)CCCC4

$$$$
C30H18O10
  cdxl220010282517572D

 42 47  0  0  1  0  0  0  0  0999 V2000
   -2.1373    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    2.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    2.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -2.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 40 41  2  0        0
 40 42  1  0        0
  2 37  1  0        0
 21 40  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 24  1  0        0
 15 17  1  0        0
 23 16  1  0        0
 16 18  1  0        0
  7 15  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  4 29  1  0        0
  8 30  2  0        0
 14 31  1  0        0
 19 32  1  0        0
 16 33  2  0        0
 28 34  1  0        0
  7 35  1  6        0
 15 36  1  6        0
M  END
>  <Reference Substance (en)>
Sennidin A

>  <Product number>
85772

>  <CAS number>
641-12-3

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.46

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85772

>  <SMILES>
OC1=C2C([C@@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O)=C5C4=O)([H])C(C=CC=C6O)=C6C2=O)=CC(C(O)=O)=C1

$$$$
C30H18O10
  cdxl220010282517572D

 42 47  0  0  1  0  0  0  0  0999 V2000
   -2.1373    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    2.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    2.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -2.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -2.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 40 41  2  0        0
 40 42  1  0        0
  2 37  1  0        0
 21 40  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 24  1  0        0
 15 17  1  0        0
 23 16  1  0        0
 16 18  1  0        0
  7 15  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  4 29  1  0        0
  8 30  2  0        0
 14 31  1  0        0
 19 32  1  0        0
 16 33  2  0        0
 28 34  1  0        0
  7 35  1  1        0
 15 36  1  6        0
M  END
>  <Reference Substance (en)>
Sennidin B

>  <Product number>
85773

>  <CAS number>
517-44-2

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.46

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85773

>  <SMILES>
OC1=C2C([C@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O)=C5C4=O)([H])C(C=CC=C6O)=C6C2=O)=CC(C(O)=O)=C1

$$$$
C27H43NO
  cdxl220010282517572D

 35 40  0  0  1  0  0  0  0  0999 V2000
   -3.5279   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -0.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -2.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
  5 21  1  1        0
  9 22  1  1        0
 12 23  1  1        0
  2 24  1  1        0
 11 25  1  6        0
 10 26  1  6        0
 17 27  1  6        0
 20 28  1  6        0
 16 29  1  6        0
 18 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 19  1  0        0
 19 34  1  6        0
 31 35  1  6        0
M  END
>  <Reference Substance (en)>
Solanidine

>  <Product number>
85774

>  <CAS number>
80-78-4

>  <Molecular formula>
C27H43NO

>  <Molecular weight>
397.64

>  <Synonyms>
Solatubine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85774

>  <SMILES>
C[C@]12C(C[C@@H](O)CC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@]6([H])N5C[C@@H](C)CC6

$$$$
C27H41N
  cdxl220010282517572D

 34 39  0  0  1  0  0  0  0  0999 V2000
   -3.8850   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 17  1  0        0
  5 21  1  1        0
  9 22  1  1        0
 12 23  1  1        0
 11 24  1  6        0
 10 25  1  6        0
 17 26  1  6        0
 20 27  1  6        0
 16 28  1  6        0
 18 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 19  1  0        0
 19 33  1  6        0
 30 34  1  6        0
M  END
>  <Reference Substance (en)>
Solanthrene

>  <Product number>
85775

>  <CAS number>
26516-51-8

>  <Molecular formula>
C27H41N

>  <Molecular weight>
379.62

>  <Synonyms>
Solanidiene

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85775

>  <SMILES>
C[C@]12C(C=CCC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])C[C@@]5([H])[C@]4([H])[C@H](C)[C@]6([H])N5C[C@@H](C)CC6

$$$$
C29H48O
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -3.7202   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4341   -1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  6        0
  5 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 22 23  1  0        0
 22 24  1  6        0
 23 25  1  6        0
 23 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 28 30  1  1        0
 30 31  1  0        0
 29 32  1  0        0
 29 33  1  0        0
 13 34  1  1        0
M  END
>  <Reference Substance (en)>
alpha-Spinasterol

>  <Product number>
85776

>  <CAS number>
481-18-5

>  <Molecular formula>
C29H48O

>  <Molecular weight>
412.69

>  <Synonyms>
Bessisterol; Hitodesterol; 5alpha-Stigmasta 7,22-dien 3beta-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.
Amaranthus sp.
Anagallis sp.
Ardisia sp.
Argania sp.
Aster sp.
Baccharis sp.
Bupleurum sp.
Chenopodium sp.
Citrullus sp.
Codonopsis sp.
Conyza sp.
Costus sp.
Cucumis sp.
Cucurbita sp.
Gyp
sophila sp.
Hedera sp.
Impatiens sp.
Kalimeris sp.
Madhuca sp.
Manilkara sp.
Maytenus sp.
Medicago sp.
Menyanthes sp.
Mimusops sp.
Momordica sp.
Ononis sp.
Phytolacca sp.
Pithecellobium sp.
Platycodon
 sp.
Polygala sp.
Pueraria sp.
Spinacia sp.
Trichosanthes sp.
Vernonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85776

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC=C3[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@@H](/C=C/[C@@H](CC)C(C)C)C)[H])([H])C1

$$$$
C20H20O11
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
  2 30  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 14 15  1  0        0
 16 15  1  6        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
  6 22  1  0        0
 10 23  2  0        0
 11 24  1  0        0
 20 25  1  6        0
 25 26  1  0        0
 19 27  1  1        0
 18 28  1  6        0
 17 29  1  1        0
M  END
>  <Reference Substance (en)>
Swertianolin

>  <Product number>
85777

>  <CAS number>
23445-00-3

>  <Molecular formula>
C20H20O11

>  <Molecular weight>
436.37

>  <Synonyms>
Bellidifolin 8-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Gentiana sp.
Gentianella sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85777

>  <SMILES>
OC1=C2C(OC(C(O)=CC=C3O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C2=O)=CC(OC)=C1

$$$$
C16H12O7
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.4964   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -2.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 14 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 15 21  1  0        0
M  END
>  <Reference Substance (en)>
Tamarixetin

>  <Product number>
85778

>  <CAS number>
603-61-2

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.26

>  <Synonyms>
4'-Methylquercetin; Quercetin 4'-methyl ether; Tamaraxetin; 3,3',5,7-Tetrahydroxy 4'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achyrocline sp.
Blumea sp.
Hippophae sp.
Laggera sp.
Tamarix sp.
Vanillosmopsis sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85778

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(C(O)=C2)OC)O3)=O)C3=C1

$$$$
C22H22O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0673   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -2.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -1.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    1.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 14 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 20 17  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 21 26  1  1        0
 22 27  1  6        0
 23 28  1  1        0
 24 29  1  6        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Tilianin

>  <Product number>
85779

>  <CAS number>
4291-60-5

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.40

>  <Synonyms>
Acacetin 7-glucoside; Astroside; 5,7-Dihydroxy 4'-methoxyflavone 7-glucoside; Moldavoside

>  <Class>
Flavonoids

>  <Occurrence>
Agastache sp.
Dendranthema sp.
Dracocephalum sp.
Paeonia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85779

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(C=C2)OC)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C18H16O5
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.1487    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -2.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
  3 18  1  0        0
 14 20  1  0        0
  1 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
4',5,7-Trimethoxyflavone

>  <Product number>
85780

>  <CAS number>
5631-70-9

>  <Molecular formula>
C18H16O5

>  <Molecular weight>
312.32

>  <Synonyms>
4',5,7-Apigenin trimethyl ether; 4',5,7-Trimethylapigenin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Kaempferia sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85780

>  <SMILES>
O=C1C2=C(C=C(C=C2OC(C3=CC=C(C=C3)OC)=C1)OC)OC

$$$$
C27H44O8
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -3.7193   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -2.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -2.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    2.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    2.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
  6 18  1  1        0
  5 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 22 23  1  0        0
 13 24  1  1        0
 22 25  1  6        0
  1 26  1  1        0
  7 27  2  0        0
 12 28  1  6        0
 23 29  1  1        0
 23 30  1  0        0
 23 31  1  6        0
 30 32  1  0        0
 30 33  1  6        0
 32 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 35 37  1  0        0
 35 38  1  0        0
M  END
>  <Reference Substance (en)>
Turkesterone

>  <Product number>
85781

>  <CAS number>
41451-87-0

>  <Molecular formula>
C27H44O8

>  <Molecular weight>
496.63

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Rhaponticum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85781

>  <SMILES>
O[C@H]1[C@@H](O)C[C@@]2(C)[C@@](C(C=C3[C@]2([H])[C@H](O)C[C@@]4(C)[C@]3(CC[C@]4([H])[C@@]([C@H](O)CCC(O)(C)C)(C)O)O)=O)([H])C1

$$$$
C27H30O14
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -1.4238    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -2.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -3.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  4  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  1        0
 23 28  1  1        0
 24 29  1  6        0
  2 30  1  6        0
 22 31  1  1        0
 30 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 30  1  0        0
 32 37  1  1        0
 33 38  1  6        0
 34 39  1  1        0
 35 40  1  6        0
 40 41  1  0        0
M  END
>  <Reference Substance (en)>
Violanthin

>  <Product number>
85782

>  <CAS number>
40581-17-7

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.52

>  <Synonyms>
Apigenin 6-C-glucoside 8-C-rhamnoside; 6-C-Glucosyl 8-C-rhamnosylapigenin; Isovitexin 8-C-rhamnoside; 8-C-Rhamnosylisovitexin; 4',5,7-Trihydroxyflavone 6-C-glucoside 8-C-rhamnoside

>  <Class>
Flavonoids

>  <Occurrence>
Dendrobium sp.
Glycyrrhiza sp.
Microcos sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85782

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5

$$$$
C22H24N2O4
  cdxl220010282517572D

 32 37  0  0  1  0  0  0  0  0999 V2000
   -3.1466    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    1.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    2.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    2.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -1.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -2.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  4 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  8  1  0        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 14 18  2  0        0
  9 19  1  6        0
 15 20  2  0        0
 11 21  1  1        0
 12 22  1  0        0
 12 23  1  1        0
 22 24  1  0        0
 17 25  1  1        0
 17 26  1  0        0
 26 27  2  0        0
 24 27  1  0        0
 26 28  1  0        0
 28 29  1  0        0
 10 30  1  6        0
 29 31  1  0        0
 30 32  1  0        0
 32 29  1  0        0
M  END
>  <Reference Substance (en)>
Vomicine

>  <Product number>
85783

>  <CAS number>
125-15-5

>  <Molecular formula>
C22H24N2O4

>  <Molecular weight>
380.44

>  <Synonyms>
Strychnicine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85783

>  <SMILES>
OC1=C(N2[C@]([C@]3([H])[C@](OCC=C4CN5C)([H])CC2=O)([H])[C@@]6(CC5)C(C[C@]34[H])=O)C6=CC=C1

$$$$
C37H34O19
  cdxl220010282517572D

 57 59  0  0  1  0  0  0  0  0999 V2000
   -1.0717   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    4.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    4.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -3.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -3.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 52 53  2  0        0
 52 54  1  0        0
  5 52  1  6        0
 55 56  2  0        0
 55 57  1  0        0
  4 55  1  0        0
  1  2  1  0        0
  1  3  1  0        0
  1  4  1  0        0
  2  5  1  0        0
  2  6  1  6        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  2  0        0
  9 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
  3 18  1  0        0
 18 19  1  0        0
 18 20  2  0        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 24 28  1  0        0
 25 29  1  0        0
  4 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 33 35  1  6        0
  6 36  1  0        0
 31 37  2  0        0
 16 38  1  0        0
 15 39  1  0        0
 36 40  1  0        0
 36 41  2  0        0
 40 42  2  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 45  1  0        0
 45 46  2  0        0
 46 47  1  0        0
 47 48  2  0        0
 48 43  1  0        0
 46 49  1  0        0
 45 50  1  0        0
  1 51  1  6        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  52  53  54
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.0000    0.8250
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  55  56  57
M  SBL   2  1   6
M  SMT   2 COOH
M  SBV   2   6   -0.7145    0.4125
M  END
>  <Reference Substance (en)>
Leontopodic acid A

>  <Product number>
85832

>  <CAS number>
853997-31-6

>  <Molecular formula>
C37H34O19

>  <Molecular weight>
782.65

>  <Synonyms>
Edelweiss acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Gnaphalium sp.
Leontopodium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85832

>  <SMILES>
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]([C@@H](OC(/C=C/C2=CC(O)=C(O)C=C2)=O)[C@]([C@@H](OC(C[C@@H](O)C)=O)C(O)=O)([H])OC(/C=C/C3=CC(O)=C(O)C=C3)=O)C(O)=O

$$$$
C30H48O5
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -2.8520   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -0.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 18 36  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
  6 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
  2 29  1  1        0
 14 30  1  6        0
  9 31  1  6        0
 21 32  1  6        0
 22 33  1  1        0
  1 34  1  6        0
 22 35  1  6        0
M  END
>  <Reference Substance (en)>
Tormentic acid

>  <Product number>
85836

>  <CAS number>
13850-16-3

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.70

>  <Synonyms>
2alpha,19alpha-Dihydroxyursolic acid; Tormentolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Callicarpa sp.
Crategus sp.
Eriobotrya sp.
Ligustrum sp.
Perilla sp.
Potentilla sp.
Rosa sp.
Rubus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85836

>  <SMILES>
C[C@]12C[C@@H](O)[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])[C@](C)(O)[C@H](C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C15H10O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.8611   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
3',4'-Dihydroxyflavone

>  <Product number>
85837

>  <CAS number>
4143-64-0

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Class>
Flavonoids

>  <Occurrence>
Gossypium sp.
Ononis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85837

>  <SMILES>
O=C1C2=CC=CC=C2OC(C3=CC=C(O)C(O)=C3)=C1

$$$$
C15H10O3
  cdxl220010282517572D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.8579    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 13 18  1  0        0
M  END
>  <Reference Substance (en)>
3'-Hydroxyflavone

>  <Product number>
85838

>  <CAS number>
70460-18-3

>  <Molecular formula>
C15H10O3

>  <Molecular weight>
238.24

>  <Class>
Flavonoids

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85838

>  <SMILES>
O=C1C2=CC=CC=C2OC(C3=CC(O)=CC=C3)=C1

$$$$
C22H30O4
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.0000   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  1  0        0
  1 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  5  1  6        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  2 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  6 18  1  0        0
  4 19  1  0        0
 11 20  1  0        0
 21 22  1  0        0
 22 23  2  0        0
  8 22  1  1        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Cannabidiolic acid

>  <Product number>
85839

>  <CAS number>
1244-58-2

>  <Molecular formula>
C22H30O4

>  <Molecular weight>
358.47

>  <Synonyms>
CBDA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85839

>  <SMILES>
CCCCCC(C=C(O)C([C@H]1[C@H](C(C)=C)CCC(C)=C1)=C2O)=C2C(O)=O

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.9334   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -2.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    1.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -2.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    2.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -1.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
  3 20  1  0        0
 13 21  1  0        0
 22 21  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 28 29  1  0        0
 25 30  1  1        0
 24 31  1  6        0
 23 32  1  1        0
M  END
>  <Reference Substance (en)>
Luteolin 3'-glucoside

>  <Product number>
85840

>  <CAS number>
5154-41-6

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Dracocephaloside; 3',4',5,7-Tetrahydroxyflavone 3'-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Apium sp.
Callicarpa sp.
Leontopodium sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85840

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C(O)C=C3)=C1

$$$$
C62H100O37
  cdxl220010282517572D

107117  0  0  1  0  0  0  0  0999 V2000
   -1.9900   -2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -2.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    0.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    0.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    0.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    2.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    2.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    5.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -1.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    0.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    3.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    2.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    4.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    6.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -4.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3867   -0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3867   -2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1033    0.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -0.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8122   -2.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -3.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -2.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -5.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193   -4.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -3.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3233   -4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3233   -5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -5.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -4.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -2.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -5.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -4.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -2.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0378   -3.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0378   -5.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3233   -6.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  2  1  0        0
  4  8  1  1        0
  6  9  1  1        0
  5 10  1  6        0
  7 11  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 20 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 23 26  1  0        0
 20 27  1  1        0
 27 26  1  0        0
 26 28  2  0        0
 14 29  1  0        0
 14 30  1  1        0
 15 31  1  1        0
 21 32  1  1        0
 16 33  1  6        0
 23 34  1  6        0
 29 35  2  0        0
  1 29  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 34 36  1  0        0
 41 42  1  6        0
 40 43  1  1        0
 39 44  1  6        0
 38 45  1  1        0
 43 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 36 52  1  6        0
 46 53  1  6        0
 51 54  1  6        0
 48 55  1  1        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 56  1  0        0
 42 57  1  0        0
 45 62  1  0        0
 55 63  1  0        0
 49 64  1  6        0
 50 65  1  1        0
 61 66  1  6        0
 60 67  1  1        0
 59 68  1  6        0
 58 69  1  1        0
 57 70  1  1        0
 66 71  1  0        0
  8 72  1  0        0
 11 73  1  0        0
  9 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 78  1  0        0
 78 79  1  0        0
 79 74  1  0        0
 76 80  1  1        0
 80 81  1  0        0
 77 82  1  6        0
 78 83  1  1        0
 79 84  1  6        0
 74 85  1  6        0
 73 86  1  0        0
 86 87  1  0        0
 87 88  1  0        0
 88 89  1  0        0
 89 90  1  0        0
 90 73  1  0        0
 87 91  1  1        0
 91 92  1  0        0
 92 93  1  0        0
 93 94  1  0        0
 94 95  1  0        0
 95 96  1  0        0
 96 97  1  0        0
 97 92  1  0        0
 89 98  1  1        0
 73 99  1  1        0
 86100  1  1        0
 88101  1  6        0
 92102  1  1        0
 93103  1  1        0
 94104  1  6        0
 95105  1  1        0
 96106  1  6        0
106107  1  0        0
M  END
>  <Reference Substance (en)>
Rebaudioside O

>  <Product number>
85843

>  <CAS number>
1220616-48-7

>  <Molecular formula>
C62H100O37

>  <Molecular weight>
1437.44

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85843

>  <SMILES>
O[C@@H]([C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O[C@@]3([H])[C@H](O)[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](C)O3)[C@@H](CO)O[C@H]2OC([C@]5(C)CCC[C@]6(C
)[C@]5([H])CC[C@]7(C8)[C@@]6([H])CC[C@](C8=C)(O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]%10([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O[C@]%11([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)C7)=O

$$$$
C17H28ClNO6
  cdxl220010282517572D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -2.9794    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -1.5913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  5  1  0        0
  4  9  1  1        0
  3 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
  6 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
 20 21  1  0        0
 20 22  1  0        0
 19 23  1  0        0
 18 25  1  1        0
 19 24  1  6        0
M  END
>  <Reference Substance (en)>
7-Acetyllycopsamine hydrochloride

>  <Product number>
85874

>  <CAS number>
73544-48-6

>  <Molecular formula>
C17H27NO6 × HCl

>  <Molecular weight>
377.86

>  <Synonyms>
Lycopsamine 1-acetate hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Anchusa sp.
Borago sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85874

>  <SMILES>
[H][C@@]12[C@H](OC(C)=O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@@H](O)C)=O.Cl

$$$$
C38H44O8
  cdxl220010282517572D

 48 53  0  0  1  0  0  0  0  0999 V2000
   -1.7866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    0.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  2  0        0
 46 48  1  0        0
 37 46  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  2  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 14  9  1  0        0
 12 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
  1 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
  7 25  1  0        0
 11 26  2  0        0
 10 27  1  0        0
  1 28  1  6        0
 13 14  1  6        0
 17 29  2  0        0
 18 30  1  0        0
 13 31  1  0        0
 31 32  1  0        0
 32 30  1  0        0
 32 33  1  0        0
 32 34  1  0        0
 18 35  1  6        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 16 39  1  0        0
 31 40  1  1        0
 16 40  1  1        0
 31 41  1  0        0
 27 42  1  0        0
 42 43  2  0        0
 43 44  1  0        0
 43 45  1  0        0
M  END
>  <Reference Substance (en)>
R-Gambogic acid

>  <Product number>
85875

>  <CAS number>
2752-65-0

>  <Molecular formula>
C38H44O8

>  <Molecular weight>
628.76

>  <Synonyms>
beta-Guttiferin

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85875

>  <SMILES>
CC(C)=CCC[C@]1(C)C=CC2=C(O)C(C(C([C@]34[C@@]5(C/C=C(C)\C(O)=O)OC(C)(C)[C@]3([H])C6)=C[C@@]6([H])C5=O)=O)=C(O4)C(CC=C(C)C)=C2O1

$$$$
C47H76O16
  cdxl220010282517572D

 69 76  0  0  1  0  0  0  0  0999 V2000
   -5.5831   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5216   -2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -0.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    0.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    2.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    4.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    3.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    1.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 67 68  2  0        0
 67 69  1  0        0
  6 67  1  6        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  2  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 20 23  1  6        0
  1 24  1  0        0
  1 25  1  0        0
  5 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 13 29  1  1        0
 17 30  1  6        0
 18 31  1  1        0
 19 32  1  0        0
 19 33  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 23 34  1  0        0
 39 40  1  6        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 41  1  0        0
 37 47  1  1        0
 34 48  1  6        0
 41 49  1  1        0
 38 50  1  1        0
 42 51  1  1        0
 43 52  1  1        0
 45 53  1  1        0
 44 54  1  6        0
 47 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 55  1  0        0
 59 61  1  6        0
 61 62  1  0        0
 58 63  1  1        0
 57 64  1  6        0
 56 65  1  1        0
 55 66  1  1        0
M  END
>  <Reference Substance (en)>
Hederacolchiside A1

>  <Product number>
85876

>  <CAS number>
106577-39-3

>  <Molecular formula>
C47H76O16

>  <Molecular weight>
897.10

>  <Synonyms>
Raddeanin R13; Raddeanoside R13

>  <Class>
Isoprenoids

>  <Occurrence>
Anemone sp.
Hedera sp.
Pulsatilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85876

>  <SMILES>
CC(C[C@@]1([H])C2=CC[C@@]3([H])[C@](CC[C@]4([H])[C@]3(C)CC[C@H](O[C@]5([H])OC[C@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H](O)[C@H]5O[C@@]7([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)C4(C)
C)(C)[C@]2(C)CC8)(C)CC[C@@]18C(O)=O

$$$$
C7H12ClNO2
  cdxl220010282517572D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.0712   -0.5645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  2  9  1  0        0
  2  3  2  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  1  0        0
M  END
>  <Reference Substance (en)>
Arecaidine hydrochloride

>  <Product number>
85878

>  <CAS number>
6018-28-6

>  <Molecular formula>
C7H11NO2 × HCl

>  <Molecular weight>
177.63

>  <Synonyms>
N-Methylguvacine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85878

>  <SMILES>
CN1CCC=C(C1)C(O)=O.Cl

$$$$
C6H10ClNO2
  cdxl220010282517572D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.6424   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.5645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0        0
  7  9  1  0        0
  1  7  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
M  END
>  <Reference Substance (en)>
Guvacine hydrochloride

>  <Product number>
85879

>  <CAS number>
6027-91-4

>  <Molecular formula>
C6H9NO2 × HCl

>  <Molecular weight>
163.60

>  <Synonyms>
1,2,5,6-Tetrahydronicotinic acid hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85879

>  <SMILES>
O=C(C1=CCCNC1)O.Cl

$$$$
C7H12ClNO2
  cdxl220010282517572D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.6423   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -0.5647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0        0
  7  9  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  1  7  1  0        0
  7  8  2  0        0
M  END
>  <Reference Substance (en)>
Guvacoline hydrochloride

>  <Product number>
85880

>  <CAS number>
6197-39-3

>  <Molecular formula>
C7H11NO2 × HCl

>  <Molecular weight>
177.63

>  <Synonyms>
Guvacine methyl ester hydrochloride; Norarecoline hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Areca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85880

>  <SMILES>
O=C(C1=CCCNC1)OC.Cl

$$$$
C24H20O9
  cdxl220010282517572D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  6        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  4 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  5  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 19 21  1  6        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 23 28  1  0        0
 10 29  1  0        0
 11 30  1  0        0
  2 31  2  0        0
 14 32  1  0        0
 18 33  1  6        0
M  END
>  <Reference Substance (en)>
Cinchonain Ia

>  <Product number>
85881

>  <CAS number>
85081-24-9

>  <Molecular formula>
C24H20O9

>  <Molecular weight>
452.41

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.
Eriobotrya sp.
Polygonum sp.
Rhizophora sp.
Smilax sp.
Trichilia sp.
Uncaria sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85881

>  <SMILES>
OC(C=C1)=C(O)C=C1[C@@H](O2)[C@H](O)CC3=C2C4=C(C=C3O)OC(C[C@@H]4C5=CC=C(O)C(O)=C5)=O

$$$$
C24H20O9
  cdxl220010282517572D

 33 37  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  4 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  5  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 19 21  1  6        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 23 28  1  0        0
 10 29  1  0        0
 11 30  1  0        0
  2 31  2  0        0
 14 32  1  0        0
 18 33  1  6        0
M  END
>  <Reference Substance (en)>
Cinchonain Ib

>  <Product number>
85882

>  <CAS number>
85022-69-1

>  <Molecular formula>
C24H20O9

>  <Molecular weight>
452.41

>  <Class>
Flavonoids

>  <Occurrence>
Camellia sp.
Eriobotrya sp.
Polygonum sp.
Rhizophora sp.
Smilax sp.
Trichilia sp.
Uncaria sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85882

>  <SMILES>
OC(C=C1)=C(O)C=C1[C@@H](O2)[C@H](O)CC3=C2C4=C(C=C3O)OC(C[C@H]4C5=CC=C(O)C(O)=C5)=O

$$$$
C28H38N2O4
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
    1.0541   -1.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    0.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 33 34  1  0        0
 35 36  1  0        0
  8 31  1  0        0
 12 33  1  0        0
 13 35  1  0        0
  1  2  1  0        0
  1 10  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4 10  1  0        0
  4  5  1  0        0
  4  9  2  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  7 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 17  2  0        0
 16 15  2  0        0
 15 12  1  0        0
 16 17  1  0        0
 16 19  1  0        0
 17 21  1  0        0
 20 18  1  0        0
 18 19  1  0        0
 20 21  1  0        0
 20 25  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 24 26  1  6        0
 26 27  1  0        0
 21 28  1  6        0
 23 29  1  1        0
 29 10  1  0        0
 10 30  1  1        0
M  END
>  <Reference Substance (en)>
Cephaeline dihydrochloride

>  <Product number>
85887

>  <CAS number>
5853-29-2

>  <Molecular formula>
C28H38N2O4 × 2 HCl

>  <Molecular weight>
539.53

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cephaelis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85887

>  <SMILES>
OC(C=C1CCN[C@@](C[C@H]2C[C@@]3([H])C4=CC(OC)=C(C=C4CCN3C[C@@H]2CC)OC)([H])C1=C5)=C5OC

$$$$
C26H28O6
  cdxl220010282517572D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 28 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  1  8  1  0        0
  3  9  1  0        0
  7 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
  4 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22  5  1  0        0
 19 23  2  0        0
 21 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 27 30  1  0        0
M  END
>  <Reference Substance (en)>
Cannflavin A

>  <Product number>
85954

>  <CAS number>
76735-57-4

>  <Molecular formula>
C26H28O6

>  <Molecular weight>
436.50

>  <Synonyms>
Cannaflavin A; Canniflavone 2

>  <Class>
Flavonoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85954

>  <SMILES>
OC1=C(C/C=C(C)/CCC=C(C)C)C(O)=C(C(C=C(C2=CC=C(O)C(OC)=C2)O3)=O)C3=C1

$$$$
C19H26O2
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -1.1378   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -2.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  4  8  1  0        0
  2  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12  5  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 13 18  1  1        0
 18 19  1  0        0
 18 20  2  0        0
 16 21  1  0        0
M  END
>  <Reference Substance (en)>
Cannabidivarin

>  <Product number>
85955

>  <CAS number>
24274-48-4

>  <Molecular formula>
C19H26O2

>  <Molecular weight>
286.41

>  <Synonyms>
Cannabidivarol; CBDV

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85955

>  <SMILES>
OC1=C([C@H]2[C@H](C(C)=C)CCC(C)=C2)C(O)=CC(CCC)=C1

$$$$
C21H32O2
  cdxl220010282517572D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  2 12  1  0        0
  1 13  1  0        0
  3 14  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 21 23  1  0        0
M  END
>  <Reference Substance (en)>
Cannabigerol

>  <Product number>
85956

>  <CAS number>
25654-31-3

>  <Molecular formula>
C21H32O2

>  <Molecular weight>
316.48

>  <Synonyms>
CBG

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85956

>  <SMILES>
CCCCCC1=CC(O)=C(C/C=C(C)/CCC=C(C)C)C(O)=C1

$$$$
C22H32O4
  cdxl220010282517572D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  1  0        0
  6 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  2 12  1  0        0
  1 13  1  0        0
  3 14  1  0        0
 12 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 21 23  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  24  25  26
M  SBL   1  1   3
M  SMT   1 COOH
M  SBV   1   3    0.0000   -0.8250
M  END
>  <Reference Substance (en)>
Cannabigerolic acid

>  <Product number>
85958

>  <CAS number>
25555-57-1

>  <Molecular formula>
C22H32O4

>  <Molecular weight>
360.49

>  <Synonyms>
CBGA

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/85958

>  <SMILES>
CCCCCC1=C(C(O)=C(C/C=C(C)/CCC=C(C)C)C(O)=C1)C(O)=O

$$$$
C18H23NO5
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -0.9283   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    0.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0        0
  7  2  1  1        0
  7  3  1  6        0
 20 10  1  0        0
 14  4  2  0        0
 11  5  2  0        0
  8  6  2  0        0
  7 11  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
 12 11  1  0        0
 13 12  1  0        0
 14 13  1  0        0
 15 14  1  0        0
 21 15  1  0        0
 21 16  1  6        0
 25 17  1  6        0
 18 24  1  0        0
 19 18  1  0        0
 20 19  2  0        0
 25 20  1  0        0
 21 25  1  0        0
 22 21  1  0        0
 23 22  1  0        0
 24 23  1  0        0
 25 24  1  0        0
  1 26  1  0        0
M  END
>  <Reference Substance (en)>
Spartioidine

>  <Product number>
86055

>  <CAS number>
520-59-2

>  <Molecular formula>
C18H23NO5

>  <Molecular weight>
333.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adenostyles sp.
Gynura sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/spartioidine-86055

>  <SMILES>
C[C@@](C(OCC([C@]12[H])=CCN2CC[C@@]1([H])OC3=O)=O)(C(C/C3=C\C)=C)O

$$$$
C18H23NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -1.2120   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.1082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5868    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.1082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0        0
  7  2  1  1        0
  7  3  1  6        0
 20 10  1  0        0
 14  4  2  0        0
 11  5  2  0        0
  8  6  2  0        0
  7 11  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
 12 11  1  0        0
 13 12  1  0        0
 14 13  1  0        0
 15 14  1  0        0
 21 15  1  0        0
 21 16  1  6        0
 25 17  1  6        0
 18 24  1  0        0
 19 18  1  0        0
 20 19  2  0        0
 25 20  1  0        0
 21 25  1  0        0
 22 21  1  0        0
 23 22  1  0        0
 24 23  1  0        0
 25 24  1  0        0
 24 26  1  0        0
  1 27  1  0        0
M  CHG  2  24   1  26  -1
M  END
>  <Reference Substance (en)>
Spartioidine N-oxide

>  <Product number>
86056

>  <CAS number>
121123-61-3

>  <Molecular formula>
C18H23NO6

>  <Molecular weight>
349.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adenostyles sp.
Gynura sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/spartioidine-n-oxide-86056

>  <SMILES>
C[C@@](C(OCC([C@]12[H])=CC[N+]2([O-])CC[C@@]1([H])OC3=O)=O)(C(C/C3=C\C)=C)O

$$$$
C20H26O2
  cdxl220010282517572D

 25 29  0  0  1  0  0  0  0  0999 V2000
   -1.7291    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
  2 15  1  0        0
  6 16  1  6        0
 15 16  2  0        0
 15 17  1  0        0
 17 18  1  0        0
  2 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 10 22  1  6        0
 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 13  1  0        0
M  END
>  <Reference Substance (en)>
Dehydrocafestol

>  <Product number>
86057

>  <CAS number>
155913-59-0

>  <Molecular formula>
C20H26O2

>  <Molecular weight>
298.42

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86057

>  <SMILES>
OCC1=C[C@]23C[C@@]1([H])CC[C@@]2([H])[C@@](CCC4=C5C=CO4)(C)[C@]5([H])CC3

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -3.9954   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820   -2.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    2.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
 29 20  1  6        0
 28 21  1  1        0
 27 22  1  6        0
 24 23  1  0        0
 26 24  1  1        0
 25 30  1  0        0
 26 25  1  0        0
 27 26  1  0        0
 28 27  1  0        0
 29 28  1  0        0
 30 29  1  0        0
 14 31  1  0        0
 30 31  1  1        0
 15 32  1  0        0
M  END
>  <Reference Substance (en)>
Luteolin 4'-glucoside

>  <Product number>
86063

>  <CAS number>
6920-38-3

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Juncein; 3',4',5,7-Tetrahydroxyflavone 4'-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Antennaria sp.
Callicarpa sp.
Cynara sp.
Inula sp.
Leontopodium sp.
Olea sp.
Spartium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86063

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C(O)=C3)=C1

$$$$
C20H24O10
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.5095   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    2.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -0.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6        0
  9  2  1  1        0
  8  3  1  6        0
  5  4  1  0        0
  7  5  1  1        0
  6 11  1  0        0
  7  6  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
 11 10  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 27 28  2  0        0
 21 29  1  6        0
 17 30  1  0        0
 11 30  1  1        0
M  END
>  <Reference Substance (en)>
Salicortin

>  <Product number>
86064

>  <CAS number>
1887055-63-1

>  <Molecular formula>
C20H24O10

>  <Molecular weight>
424.40

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Populus sp.
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86064

>  <SMILES>
O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(COC([C@]3(O)C=CCCC3=O)=O)C=CC=C2)CO)O)O

$$$$
C27H28O11
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -2.5095   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6        0
  9  2  1  1        0
  8  3  1  6        0
  5  4  1  0        0
  7  5  1  1        0
  6 11  1  0        0
  7  6  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
 11 10  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 27 28  2  0        0
 21 29  1  6        0
 17 30  1  0        0
 11 30  1  1        0
  1 31  1  0        0
 31 32  1  0        0
 31 33  2  0        0
 32 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 32  1  0        0
M  END
>  <Reference Substance (en)>
Tremulacin

>  <Product number>
86065

>  <CAS number>
29836-40-6

>  <Molecular formula>
C27H28O11

>  <Molecular weight>
528.50

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Populus sp.
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86065

>  <SMILES>
O[C@H]1[C@@H]([C@H](O[C@@H](OC2=C(COC([C@]3(O)C=CCCC3=O)=O)C=CC=C2)[C@@H]1OC(C4=CC=CC=C4)=O)CO)O

$$$$
C21H26O2
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.0717    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  1 12  1  0        0
  3 13  1  0        0
  2 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 13  1  0        0
 14 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 18 21  1  0        0
 16 22  1  0        0
 16 23  1  0        0
M  END
>  <Reference Substance (en)>
Cannabinol

>  <Product number>
86068

>  <CAS number>
521-35-7

>  <Molecular formula>
C21H26O2

>  <Molecular weight>
310.43

>  <Synonyms>
CBN

>  <Class>
Isoprenoids

>  <Occurrence>
Cannabis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86068

>  <SMILES>
CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2C=C(C)C=C3)=C1

$$$$
C15H25NO5
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -1.6725   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  1        0
M  END
>  <Reference Substance (en)>
Echinatine sulfate

>  <Product number>
86118

>  <CAS number>
480-83-1

>  <Molecular formula>
C15H25NO5 × 0.5 H2SO4

>  <Molecular weight>
348.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anchusa sp.
Cynoglossum sp.
Eupatorium sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86118

>  <SMILES>
[H][C@]1(C(COC([C@@](C(C)C)(O)[C@@H](O)C)=O)=CC2)N2CC[C@@H]1O

$$$$
C33H40O21
  cdxl220010282517572D

 54 59  0  0  1  0  0  0  0  0999 V2000
   -2.5191    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -2.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -3.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -3.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -3.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -3.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912    2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622    3.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912    1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -0.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  1 17  1  0        0
  7 18  2  0        0
  8 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
 22 17  1  6        0
  3 23  1  0        0
 24 19  1  6        0
 22 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 22  1  0        0
 24 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 24  1  0        0
 30 35  1  1        0
 32 36  1  6        0
 31 37  1  6        0
 33 38  1  6        0
 38 39  1  0        0
 40 39  1  6        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 40  1  0        0
 41 46  1  1        0
 42 47  1  1        0
 44 48  1  1        0
 43 49  1  6        0
 28 50  1  6        0
 26 51  1  6        0
 25 52  1  1        0
 27 53  1  1        0
 50 54  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3-robinoside 7-glucoside

>  <Product number>
86134

>  <CAS number>
115794-37-1

>  <Molecular formula>
C33H40O21

>  <Molecular weight>
772.67

>  <Synonyms>
Quercetin 3-rhamnogalactoside 7-glucoside; 3,3',4',5,7-Pentahydroxyflavone 3-robinoside 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Ranunculus sp.
Vinca sp.
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86134

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC(C4=CC=C(O)C(O)=C4)=C1O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)O5

$$$$
C17H19NO5
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.5722    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 16 18  1  0        0
 15 20  1  0        0
 14 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  6 10  2  0        0
  8 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
M  END
>  <Reference Substance (en)>
Piperlongumine

>  <Product number>
86198

>  <CAS number>
20069-09-4

>  <Molecular formula>
C27H19NO5

>  <Molecular weight>
317.34

>  <Synonyms>
Piplartine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86198

>  <SMILES>
O=C(/C=C/C1=CC(OC)=C(C(OC)=C1)OC)N2CCC=CC2=O

$$$$
C16H19NO3
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.8659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  1 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 15 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  1  0        0
M  END
>  <Reference Substance (en)>
Piperlonguminine

>  <Product number>
86199

>  <CAS number>
5950-12-9

>  <Molecular formula>
C16H19NO3

>  <Molecular weight>
273.33

>  <Synonyms>
N-Isobutylpiperamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86199

>  <SMILES>
O=C(NCC(C)C)/C=C/C=C/C1=CC=C(OCO2)C2=C1

$$$$
C26H30O6
  cdxl220010282517572D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.4217   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
  3 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  1 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
 12 20  1  0        0
  4 21  1  0        0
 21 22  1  0        0
 22 23  1  1        0
 22 24  1  0        0
 23 25  1  0        0
 23 26  2  0        0
 24 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 28 30  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Kurarinone

>  <Product number>
86205

>  <CAS number>
34981-26-5

>  <Molecular formula>
C26H30O6

>  <Molecular weight>
438.51

>  <Synonyms>
Marini

>  <Class>
Flavonoids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86205

>  <SMILES>
OC1=CC(OC)=C(C(C[C@@H](C2=C(O)C=C(O)C=C2)O3)=O)C3=C1C[C@@H](CC=C(C)C)C(C)=C

$$$$
C25H26O6
  cdxl220010282517572D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -2.7722    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    2.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
  8 21  1  0        0
  4 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 24 26  1  0        0
 12 27  1  0        0
 21 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Mulberrin

>  <Product number>
86206

>  <CAS number>
62949-79-5

>  <Molecular formula>
C25H26O6

>  <Molecular weight>
422.47

>  <Synonyms>
Kuwanon C

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86206

>  <SMILES>
OC1=CC(O)=C(C(C(CC=C(C)C)=C(C2=C(O)C=C(O)C=C2)O3)=O)C3=C1CC=C(C)C

$$$$
C40H36O11
  cdxl220010282517572D

 51 56  0  0  1  0  0  0  0  0999 V2000
   -1.0700   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -2.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -2.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    3.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    3.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743    3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    3.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  4  1  6        0
 16 22  1  0        0
  8 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 21 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 21  1  0        0
 29 33  1  0        0
 32 34  1  1        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 35  1  0        0
 38 41  1  0        0
 40 42  1  0        0
 34 43  2  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 44  1  0        0
 48 50  1  0        0
 44 51  1  0        0
 31 47  1  6        0
M  END
>  <Reference Substance (en)>
Kuwanon G

>  <Product number>
86207

>  <CAS number>
75629-19-5

>  <Molecular formula>
C40H36O11

>  <Molecular weight>
692.71

>  <Synonyms>
Albanin F; Moracenin B

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86207

>  <SMILES>
OC1=CC(O)=C(C(C(CC=C(C)C)=C(C2=CC=C(O)C=C2O)O3)=O)C3=C1[C@H]4C=C(C)C[C@@H](C5=CC=C(O)C=C5O)[C@@H]4C(C6=CC=C(O)C=C6O)=O

$$$$
C45H44O11
  cdxl220010282517572D

 56 61  0  0  1  0  0  0  0  0999 V2000
    0.0017   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -2.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -1.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084   -0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -3.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    3.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    3.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  4  1  6        0
 16 22  1  0        0
  8 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 21 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 21  1  0        0
 29 33  1  0        0
 32 34  1  1        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 35  1  0        0
 38 41  1  0        0
 40 42  1  0        0
 34 43  2  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 44  1  0        0
 48 50  1  0        0
 44 51  1  0        0
 31 47  1  6        0
 39 52  1  0        0
 52 53  1  0        0
 53 54  2  0        0
 54 55  1  0        0
 54 56  1  0        0
M  END
>  <Reference Substance (en)>
Kuwanon H

>  <Product number>
86208

>  <CAS number>
76472-87-2

>  <Molecular formula>
C45H44O11

>  <Molecular weight>
760.82

>  <Synonyms>
Albanin G; Moracenin A

>  <Class>
Flavonoids

>  <Occurrence>
Morus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86208

>  <SMILES>
OC1=CC(O)=C(C(C(CC=C(C)C)=C(C2=CC=C(O)C=C2O)O3)=O)C3=C1[C@H]4C=C(C)C[C@@H](C5=CC=C(O)C=C5O)[C@@H]4C(C6=CC=C(O)C(CC=C(C)C)=C6O)=O

$$$$
C26H30O4
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.6102   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 24 29  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  6  7  1  1        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  3 13  1  0        0
  4 14  1  6        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
 21 25  1  0        0
 25 26  2  0        0
 20 27  1  0        0
 22 28  1  0        0
  5 25  1  6        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  END
>  <Reference Substance (en)>
Panduratin A

>  <Product number>
86209

>  <CAS number>
89837-52-5

>  <Molecular formula>
C26H30O4

>  <Molecular weight>
406.51

>  <Class>
Phenylpropanes

>  <Occurrence>
Boesenbergia sp.
Kaempferia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86209

>  <SMILES>
CC1=CC[C@@H](C2=CC=CC=C2)[C@H](C(C3=C(O)C=C(C=C3O)OC)=O)[C@@H]1CC=C(C)C

$$$$
C14H25NO
  cdxl220010282517572D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.2124   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  8 13  2  0        0
 11 14  1  0        0
  1 15  1  0        0
 15 16  1  0        0
M  END
>  <Reference Substance (en)>
Pellitorine

>  <Product number>
86245

>  <CAS number>
18836-52-7

>  <Molecular formula>
C14H25NO

>  <Molecular weight>
223.35

>  <Synonyms>
2E,4E-Decadienoic acid N-isobutylamide; N-Isobutyl 2E,4E-decadienamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Achillea sp.
Anacyclus sp.
Asarum sp.
Piper sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86245

>  <SMILES>
CC(C)CNC(/C=C/C=C/CCCCC)=O

$$$$
C24H40N2
  cdxl220010282517572D

 30 34  0  0  1  0  0  0  0  0999 V2000
   -1.8625   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    0.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 12 20  1  1        0
  2 21  1  1        0
 21 22  1  0        0
 21 23  1  0        0
  5 24  1  1        0
 10 25  1  6        0
  9 26  1  1        0
 11 27  1  6        0
 17 28  1  6        0
 18 29  1  1        0
 19 30  1  0        0
M  END
>  <Reference Substance (en)>
Conessine

>  <Product number>
86246

>  <CAS number>
546-06-5

>  <Molecular formula>
C24H40N2

>  <Molecular weight>
356.59

>  <Synonyms>
N,18-Dihydrotrimethylconkurchine; Neriine; Roquessine; Wrightine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Holarrhena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86246

>  <SMILES>
CN(C)[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]45[C@@]3([H])CC[C@]4([H])[C@H](C)N(C)C5

$$$$
C12H10N2O
  cdxl220010282517572D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 13 14  1  0        0
  9  4  1  0        0
  1 15  1  0        0
M  END
>  <Reference Substance (en)>
Harmol

>  <Product number>
86247

>  <CAS number>
487-03-6

>  <Molecular formula>
C12H10N2O

>  <Molecular weight>
198.22

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86247

>  <SMILES>
CC1=NC=CC2=C1NC3=CC(O)=CC=C32

$$$$
C27H30O7
  cdxl220010282517572D

 38 43  0  0  1  0  0  0  0  0999 V2000
    0.6114    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    2.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -1.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0        0
 34 37  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  2  1  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 13  2  0        0
  6 17  1  0        0
 10 18  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 10 20  1  1        0
  7 21  2  0        0
  4 22  1  1        0
  6 23  1  1        0
  1 24  1  1        0
  2 25  1  1        0
 12 26  1  6        0
 16 27  1  0        0
 15 28  1  6        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 28  2  0        0
  3 33  1  1        0
 33 34  1  0        0
 34 35  2  0        0
  5 36  1  6        0
M  END
>  <Reference Substance (en)>
Nimbolide

>  <Product number>
86248

>  <CAS number>
25990-37-8

>  <Molecular formula>
C27H30O7

>  <Molecular weight>
466.52

>  <Class>
Isoprenoids

>  <Occurrence>
Azadirachta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86248

>  <SMILES>
O=C1[C@]2(C)C=CC([C@]3(C)[C@@H](CC(OC)=O)[C@@]4(C)[C@@](O[C@@]5([H])C4=C(C)[C@H](C6=COC=C6)C5)([H])[C@@](O1)([H])[C@]32[H])=O

$$$$
C17H23NO3
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.2071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Tetrahydropiperine

>  <Product number>
86249

>  <CAS number>
23434-88-0

>  <Molecular formula>
C17H23NO3

>  <Molecular weight>
289.37

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86249

>  <SMILES>
O=C(CCCCC1=CC=C(OCO2)C2=C1)N3CCCCC3

$$$$
C10H17NO
  cdxl220010282517572D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -3.2129   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  6 11  2  0        0
  9 12  1  0        0
M  END
>  <Reference Substance (en)>
2E,4E-Hexadienoic acid N-isobutylamide

>  <Product number>
86250

>  <CAS number>
65937-49-7

>  <Molecular formula>
C10H17NO

>  <Molecular weight>
167.25

>  <Synonyms>
N-Isobutyl 2E,4E-hexadienamide

>  <Class>
Nitrogen-containing Compounds

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86250

>  <SMILES>
C/C=C/C=C/C(NCC(C)C)=O

$$$$
C15H16O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.0164   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
  1 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 13  1  0        0
 15 16  1  0        0
 15 17  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Meranzin

>  <Product number>
86258

>  <CAS number>
489-53-2

>  <Molecular formula>
C15H16O4

>  <Molecular weight>
260.29

>  <Synonyms>
Aurapten (C15H16O4); Merancin; Osthole epoxide; Osthole oxide

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Murraya sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86258

>  <SMILES>
O=C(O1)C=CC(C1=C2CC3OC3(C)C)=CC=C2OC

$$$$
C15H18O5
  cdxl220010282517572D

 20 21  0  0  1  0  0  0  0  0999 V2000
   -1.0719   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  1 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Meranzin hydrate

>  <Product number>
86259

>  <CAS number>
5875-49-0

>  <Molecular formula>
C15H18O5

>  <Molecular weight>
278.30

>  <Synonyms>
Merancin hydrate

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Ficus sp.
Leonurus sp.
Murraya sp.
Seseli sp.
Skimmia sp.
Trigonostemon sp.
Triphasia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86259

>  <SMILES>
O=C(O1)C=CC(C1=C2C[C@@H](C(O)(C)C)O)=CC=C2OC

$$$$
C15H16O4
  cdxl220010282517572D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.0719   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
  1 18  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7145   -0.4125
M  END
>  <Reference Substance (en)>
Isomeranzin

>  <Product number>
86260

>  <CAS number>
1088-17-1

>  <Molecular formula>
C15H16O4

>  <Molecular weight>
260.29

>  <Synonyms>
Isoauraptene; Isomerancin; Isomerazin

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Clausena sp.
Murraya sp.
Phebalium sp.
Skimmia sp.
Triphasia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86260

>  <SMILES>
O=C(O1)C=CC(C1=C2CC(C(C)C)=O)=CC=C2OC

$$$$
C16H12O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4963    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  8 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7145    0.4125
M  END
>  <Reference Substance (en)>
Isokaempferide

>  <Product number>
86261

>  <CAS number>
1592-70-7

>  <Molecular formula>
C16H12O6

>  <Molecular weight>
300.26

>  <Synonyms>
Apigenin 3-O-methyl ether; Kaempferol 3-methyl ether; 3-Methylkaempferol; 4',5,7-Trihydroxy 3-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Acalypha sp.
Acorus sp.
Aeonium sp.
Alpinia sp.
Amburama sp.
Aristolochia sp.
Artemisia sp.
Bupleurum sp.
Caragana sp.
Centaurea sp.
Cirsium sp.
Cistus sp.
Cleome sp.
Croton sp.
Dalbergia sp.
Dodonaea
 sp.
Dracocephalum sp.
Eleagnus sp.
Fagonia sp.
Gardenia sp.
Glycyrrhiza sp.
Grindelia sp.
Hedysarum sp.
Heliotropium sp.
Hornstedtia sp.
Leontopodium sp.
Leonurus sp.
Nymphaea sp.
Pulicaria sp.
Rosa 
sp.
Salvia sp.
Sansevieria sp.
Sesamum sp.
Simmondsia sp.
Tamarix sp.
Varthemia sp.
Vitex sp.
Zingiber sp.
Zinnia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86261

>  <SMILES>
OC1=CC(O)=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=C1

$$$$
C30H48O4
  cdxl220010282517572D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -4.0029   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7174   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  2  0        0
  5 19  1  1        0
 12 20  1  1        0
 17 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 11 27  1  6        0
 17 28  1  6        0
 21 29  1  6        0
  3 30  1  0        0
  3 31  1  0        0
  4 32  1  6        0
 24 33  1  6        0
 25 34  1  1        0
 25 35  1  6        0
 26 36  1  0        0
M  END
>  <Reference Substance (en)>
Ganodermanontriol

>  <Product number>
86266

>  <CAS number>
106518-63-2

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.70

>  <Synonyms>
26-Hydroxyganodermanondiol

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86266

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC=C3C2=CC[C@@]4(C)[C@@]3(C)CC[C@]4([H])[C@H](C)CC[C@H](O)[C@@](O)(C)CO)([H])C1(C)C

$$$$
C20H24O4
  cdxl220010282517572D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.3527    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0        0
  3  2  1  0        0
 10  3  1  0        0
 10  4  1  0        0
 14  5  1  0        0
 19  6  1  0        0
 23  7  1  0        0
 24  8  2  0        0
 24  9  1  0        0
 11 10  2  0        0
 12 11  1  0        0
 13 12  2  0        0
 14 13  1  0        0
 15 14  2  0        0
 16 15  1  0        0
 17 16  2  0        0
 18 17  1  0        0
 19 18  2  0        0
 20 19  1  0        0
 21 20  2  0        0
 22 21  1  0        0
 23 22  2  0        0
 24 23  1  0        0
M  END
>  <Reference Substance (en)>
Crocetin

>  <Product number>
86280

>  <CAS number>
27876-94-4

>  <Molecular formula>
C20H24O4

>  <Molecular weight>
328.40

>  <Synonyms>
Apocarotenic acid; alpha-Crocetin; trans-Crocetin; 8,8'-Diapo-?,?-carotenedioic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86280

>  <SMILES>
O=C(/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C(O)=O)\C)C)O

$$$$
C21H26O4
  cdxl220010282517572D

 25 24  0  0  0  0  0  0  0  0999 V2000
    4.9962    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  2 24  1  0        0
  2  1  2  0        0
  9  2  1  0        0
  9  3  1  0        0
 13  4  1  0        0
 18  5  1  0        0
 22  6  1  0        0
 23  7  2  0        0
 23  8  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  2  0        0
 13 12  1  0        0
 14 13  2  0        0
 15 14  1  0        0
 16 15  2  0        0
 17 16  1  0        0
 18 17  2  0        0
 19 18  1  0        0
 20 19  2  0        0
 21 20  1  0        0
 22 21  2  0        0
 23 22  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7171    0.4114
M  END
>  <Reference Substance (en)>
beta-Crocetin

>  <Product number>
86281

>  <CAS number>
25368-09-6

>  <Molecular formula>
C21H26O4

>  <Molecular weight>
342.43

>  <Synonyms>
8,8'-Diapo-?,?-carotenedioic acid monomethyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86281

>  <SMILES>
O=C(/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C(O)=O)\C)C)OC

$$$$
C22H28O4
  cdxl220010282517572D

 26 25  0  0  0  0  0  0  0  0999 V2000
    5.3530    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  2 23  1  0        0
 25 26  1  0        0
 22 25  1  0        0
  2  1  2  0        0
  8  2  1  0        0
  8  3  1  0        0
 12  4  1  0        0
 17  5  1  0        0
 21  6  1  0        0
 22  7  2  0        0
  9  8  2  0        0
 10  9  1  0        0
 11 10  2  0        0
 12 11  1  0        0
 13 12  2  0        0
 14 13  1  0        0
 15 14  2  0        0
 16 15  1  0        0
 17 16  2  0        0
 18 17  1  0        0
 19 18  2  0        0
 20 19  1  0        0
 21 20  2  0        0
 22 21  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  23  24
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7171    0.4114
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  25  26
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.7164   -0.4125
M  END
>  <Reference Substance (en)>
Crocetin dimethyl ester

>  <Product number>
86282

>  <CAS number>
5892-54-6

>  <Molecular formula>
C22H28O4

>  <Molecular weight>
356.46

>  <Synonyms>
?-Crocetin; trans-Crocetin dimethyl ester; 8,8'-Diapo-?,?-carotenedioic acid dimethyl ester; Dimethylcrocetin

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86282

>  <SMILES>
O=C(/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C(OC)=O)\C)C)OC

$$$$
C32H44O14
  cdxl220010282517572D

 46 47  0  0  1  0  0  0  0  0999 V2000
   -3.5690    2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    2.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    2.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991    1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295   -0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -1.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8586   -1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8585   -2.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420    1.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420    2.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    3.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
  1 16  1  0        0
  1 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
 11 20  1  0        0
 15 21  1  0        0
 15 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 16  1  6        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 29 31  1  6        0
 31 32  1  0        0
 33 32  1  6        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 34 39  1  1        0
 35 40  1  6        0
 36 41  1  1        0
 37 42  1  6        0
 42 43  1  0        0
 28 44  1  1        0
 27 45  1  6        0
 26 46  1  1        0
M  END
>  <Reference Substance (en)>
Crocin 3

>  <Product number>
86283

>  <CAS number>
55750-85-1

>  <Molecular formula>
C32H44O14

>  <Molecular weight>
652.68

>  <Synonyms>
trans-Crocetin gentiobiosyl ester; Crocin C

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86283

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O)=O)\C

$$$$
C32H44O14
  cdxl220010282517572D

 46 47  0  0  1  0  0  0  0  0999 V2000
   -5.3483   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639    0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    1.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928    1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917   -2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2052   -2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168    0.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    1.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077    2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168    1.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   -0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -1.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
  1 16  1  0        0
  1 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
 11 20  1  0        0
 15 21  1  0        0
 15 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 16  1  6        0
 26 23  1  6        0
 25 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 25  1  0        0
 26 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 26  1  0        0
 30 37  1  6        0
 37 38  1  0        0
 29 39  1  1        0
 28 40  1  6        0
 27 41  1  1        0
 35 42  1  6        0
 42 43  1  0        0
 34 44  1  1        0
 33 45  1  6        0
 32 46  1  1        0
M  END
>  <Reference Substance (en)>
Crocin 4

>  <Product number>
86284

>  <CAS number>
57710-64-2

>  <Molecular formula>
C32H44O14

>  <Molecular weight>
652.68

>  <Synonyms>
trans-Crocetin diglucosyl ester; Dicrocin

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86284

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=O)\C

$$$$
C26H34O9
  cdxl220010282517572D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -3.9273    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    1.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810    1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
  1 16  1  0        0
  1 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
 11 20  1  0        0
 15 21  1  0        0
 15 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 25 16  1  6        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 29 31  1  6        0
 31 32  1  0        0
 28 33  1  1        0
 27 34  1  6        0
 26 35  1  1        0
M  END
>  <Reference Substance (en)>
Crocin E

>  <Product number>
86285

>  <CAS number>
58050-17-2

>  <Molecular formula>
C26H34O9

>  <Molecular weight>
490.54

>  <Synonyms>
trans-Crocetin monoglucosyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Crocus sp.
Gardenia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86285

>  <SMILES>
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C(O)=O)\C

$$$$
C15H24N2O2
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -1.4046   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    0.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    2.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243   -0.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 16 18  1  1        0
  9 19  1  6        0
  7 20  1  6        0
 11 21  1  1        0
  5 22  1  6        0
  1 23  2  0        0
M  END
>  <Reference Substance (en)>
13-Hydroxylupanine

>  <Product number>
86290

>  <CAS number>
15358-48-2

>  <Molecular formula>
C15H24N2O2

>  <Molecular weight>
264.36

>  <Synonyms>
13-Hydroxy 2-oxosparteine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ammopiptanthus sp.
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86290

>  <SMILES>
O[C@H](C1)CCN2[C@]1([H])[C@@]3([H])C[C@](C2)([H])[C@@](N4C3)([H])CCCC4=O

$$$$
C14H21ClN2O
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
    0.4294    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.9400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  2  1  0        0
  5 13  2  0        0
  1 14  1  6        0
  7 15  1  0        0
  8 16  1  6        0
 16 17  1  0        0
 17 18  2  0        0
 11 19  1  0        0
 11 20  1  6        0
  7 20  1  6        0
M  END
>  <Reference Substance (en)>
Albine hydrochloride

>  <Product number>
86291

>  <CAS number>
53915-26-7

>  <Molecular formula>
C14H20N2O × HCl

>  <Molecular weight>
268.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lupinus sp.
Solanum sp.

>  <Notes>
Please note that the given CAS # refers to the free base as there is no CAS # for the hydrochloride salt available.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86291

>  <SMILES>
O=C1C=CN2[C@]([C@]3([H])[C@@H](CC=C)NC[C@@]([H])(C3)C2)([H])C1.Cl

$$$$
C14H22N2O
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
    1.3943    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    1.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  2  1  0        0
  1 13  1  6        0
  7 14  1  0        0
 11 15  1  0        0
 11 16  1  6        0
  7 16  1  6        0
 10 17  1  6        0
 17 18  1  0        0
 18 19  2  0        0
  3 20  2  0        0
M  END
>  <Reference Substance (en)>
Angustifoline

>  <Product number>
86292

>  <CAS number>
550-43-6

>  <Molecular formula>
C14H22N2O

>  <Molecular weight>
234.34

>  <Synonyms>
Jamaicensine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86292

>  <SMILES>
[H][C@@]1([C@]2([H])CN[C@@H](CC=C)[C@@]([H])(C2)C3)N3C(CCC1)=O

$$$$
C15H22N2O
  cdxl220010282517572D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -1.7618   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -2.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.0886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -0.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  6  1  0        0
  9 11  1  0        0
  7 12  1  0        0
 11 13  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
 16 18  2  0        0
  9 19  1  6        0
  7 20  1  6        0
 11 21  1  6        0
  5 22  1  1        0
M  END
>  <Reference Substance (en)>
Multiflorine

>  <Product number>
86293

>  <CAS number>
529-80-6

>  <Molecular formula>
C15H22N2O

>  <Molecular weight>
246.35

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86293

>  <SMILES>
O=C(C1)C=CN2[C@@]1([H])[C@@]3([H])C[C@](C2)([H])[C@]4([H])CCCCN4C3

$$$$
C10H19NO
  cdxl220010282517572D

 13 14  0  0  1  0  0  0  0  0999 V2000
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  5 11  1  6        0
  6 12  1  1        0
 12 13  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Lupinine

>  <Product number>
86294

>  <CAS number>
486-70-4

>  <Molecular formula>
C10H19NO

>  <Molecular weight>
169.26

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anabasis sp.
Lupinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86294

>  <SMILES>
[H][C@]12N(CCCC2)CCC[C@H]1CO

$$$$
C15H28N2O4S
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.6290   -0.6836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -0.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -0.6901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -1.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    1.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  3  2  0        0
  1  4  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  6  1  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 14 16  1  0        0
 12 17  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 16  1  0        0
 14 23  1  6        0
 12 24  1  6        0
 16 25  1  6        0
 10 26  1  1        0
M  END
>  <Reference Substance (en)>
Sparteine sulfate

>  <Product number>
86295

>  <CAS number>
299-39-8

>  <Molecular formula>
C15H26N2 × H2SO4

>  <Molecular weight>
332.46

>  <Synonyms>
Lupinidine sulfate; 6beta,7alpha,9alpha,11alpha-Pachycarpine sulfate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ammopiptanthus sp.
Baptisia sp.
Chamaecytisus sp.
Chelidonium sp.
Cytisus sp.
Genista sp.
Laburnum sp.
Lupinus sp.
Retama sp.
Sarothamnus sp.
Spartium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/

>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86295

>  <SMILES>
O=S(O)(O)=O.[H][C@]1([C@]2([H])N(CCCC2)C3)C[C@]3([H])[C@]4([H])CCCCN4C1

$$$$

  cdxl220010282517572D

 64 73  0  0  1  0  0  0  0  0999 V2000
   -1.8036   -1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -1.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -3.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -4.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -4.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    3.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    3.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    3.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    2.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    1.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    3.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    4.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    1.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -0.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  2  3  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  7  4  1  1        0
  2  8  1  6        0
  4  9  1  6        0
  5 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  6  1  0        0
  3 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 19  4  1  0        0
 18 20  1  0        0
 16 21  1  0        0
  8 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26  8  1  0        0
 25 27  1  0        0
 24 28  1  0        0
 12 29  1  0        0
 10 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 11  1  0        0
 33 34  1  6        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 34  1  0        0
 38 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 39  1  0        0
 42 44  1  6        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 48  1  0        0
 48 49  2  0        0
 49 44  1  0        0
 46 50  1  0        0
 47 51  1  0        0
 41 52  1  6        0
 37 53  1  0        0
 35 54  1  0        0
 32 55  1  1        0
 31 56  1  1        0
 56 57  2  0        0
 57 58  1  0        0
 58 59  2  0        0
 59 60  1  0        0
 60 61  2  0        0
 61 56  1  0        0
 60 62  1  0        0
 59 63  1  0        0
  7 64  1  0        0
M  END
>  <Reference Substance (en)>
Cinnamtannin B1

>  <Product number>
86350

>  <CAS number>
88082-60-4

>  <Molecular formula>
C45H36O18

>  <Molecular weight>
864.76

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Ecdysanthera sp.
Ixora sp.
Laurus sp.
Lindera sp.
Machilus sp.
Parabarium sp.
Rumex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86350

>  <SMILES>
[H][C@]12C(C(O[C@H](C3=CC=C(O)C(O)=C3)[C@H](O)[C@H]4C5=C(O)C=C(O)C6=C5O[C@H](C7=CC(O)=C(O)C=C7)[C@H](O)C6)=C4C(O)=C8)=C8O[C@]([C@@H]2O)(C9=CC=C(O)C(O)=C9)OC%10=CC(O)=CC(O)=C%101

$$$$
C16H20O9
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -1.7530   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -0.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 17 24  1  0        0
  8  1  1  6        0
  7  2  1  1        0
  6  3  1  6        0
  5  4  1  1        0
  5 10  1  0        0
  6  5  1  0        0
  7  6  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  1  0        0
  4 11  1  0        0
  9 12  1  1        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 14 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  1  0        0
 21 23  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  24  25
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.0000   -0.8250
M  END
>  <Reference Substance (en)>
cis-2-Hydroxy 4-methoxycinnamic acid 2-glucoside

>  <Product number>
86364

>  <CAS number>
150892-86-7

>  <Molecular formula>
C16H20O9

>  <Molecular weight>
356.32

>  <Class>
Phenylpropanes

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86364

>  <SMILES>
O[C@@H]([C@H](OC1=C(/C=C\C(O)=O)C=CC(OC)=C1)O2)[C@H]([C@@H]([C@H]2CO)O)O

$$$$
C21H22O7
  cdxl220010282517572D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  8 11  2  0        0
  5 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  6  1  0        0
 13 16  1  0        0
 13 17  1  0        0
 14 18  1  6        0
 15 19  1  6        0
 18 20  1  0        0
 20 21  2  0        0
 20 22  1  0        0
 19 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 22 26  2  0        0
 26 27  1  0        0
 22 28  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Praeruptorin A

>  <Product number>
86415

>  <CAS number>
73069-27-9

>  <Molecular formula>
C21H22O7

>  <Molecular weight>
386.40

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86415

>  <SMILES>
O=C(C=C1)OC2=C1C=CC3=C2[C@H](OC(C)=O)[C@H](OC(/C(C)=C\C)=O)C(C)(C)O3

$$$$
C24H26O7
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  8 11  2  0        0
  5 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  6  1  0        0
 13 16  1  0        0
 13 17  1  0        0
 14 18  1  1        0
 15 19  1  1        0
 18 20  1  0        0
 20 21  2  0        0
 20 22  1  0        0
 19 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 22 26  2  0        0
 26 27  1  0        0
 22 28  1  0        0
 24 29  1  0        0
 24 30  2  0        0
 30 31  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Anomalin

>  <Product number>
86416

>  <CAS number>
4970-26-7

>  <Molecular formula>
C24H26O7

>  <Molecular weight>
426.47

>  <Synonyms>
(-)-Praeruptorin B

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86416

>  <SMILES>
O=C(C=C1)OC2=C1C=CC3=C2[C@@H](OC(/C(C)=C\C)=O)[C@@H](OC(/C(C)=C\C)=O)C(C)(C)O3

$$$$
C24H28O7
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -0.7131   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  8 11  2  0        0
  5 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  6  1  0        0
 13 16  1  0        0
 13 17  1  0        0
 18 20  1  0        0
 20 21  2  0        0
 20 22  1  0        0
 19 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 22 26  2  0        0
 26 27  1  0        0
 22 28  1  0        0
 24 29  1  0        0
 15 19  1  6        0
 14 18  1  6        0
 29 30  1  0        0
 29 31  1  0        0
M  END
>  <Reference Substance (en)>
Praeruptorin E

>  <Product number>
86417

>  <CAS number>
78478-28-1

>  <Molecular formula>
C24H28O7

>  <Molecular weight>
428.47

>  <Synonyms>
(+)-Praeruptorin C; Praeruptorin G

>  <Class>
Phenylpropanes

>  <Occurrence>
Peucedanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86417

>  <SMILES>
O=C(C=C1)OC2=C1C=CC3=C2[C@H](OC(CC(C)C)=O)[C@H](OC(/C(C)=C\C)=O)C(C)(C)O3

$$$$
C22H20O12
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -0.7103    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -1.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -1.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    1.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0        0
  8 33  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21 17  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  1        0
 25 28  1  1        0
 26 29  1  6        0
 24 30  1  6        0
 27 31  1  0        0
 27 32  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  33  34
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2   -0.7146    0.4128
M  END
>  <Reference Substance (en)>
Bracteoside

>  <Product number>
86419

>  <CAS number>
352312-68-6

>  <Molecular formula>
C22H20O12

>  <Molecular weight>
476.39

>  <Synonyms>
Apigenin 3-O-methyl ether 7-glucuronide; Isokaempferide 7-glucuronide; Kaempferol 3-methyl ether 7-glucuronide; 3-Methylkaempferol 7-glucuronide; 4',5,7-Trihydroxy 3-methoxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Centaurea sp.
Cirsium sp.
Cnicus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86419

>  <SMILES>
OC1=C(C(C(OC)=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)=C1

$$$$
C20H32ClNO11
  cdxl220010282517572D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.4033    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.4380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -1.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    2.1260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    2.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 14 16  1  0        0
  6 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  1  0        0
 20 23  1  0        0
 20 24  1  1        0
 23 25  1  1        0
 23 26  1  0        0
 22 27  1  0        0
 22 28  1  0        0
 22 29  1  0        0
 30 31  2  0        0
 30 32  2  0        0
 30 33  1  0        0
 30 34  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  5  30  31  32  33  34
M  SMT   1 HClO4
M  END
>  <Reference Substance (en)>
Echimidine perchlorate

>  <Product number>
86541

>  <CAS number>
520-68-3

>  <Molecular formula>
C20H31NO7 × HClO4

>  <Molecular weight>
497.92

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amsinckia sp.
Echium sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86541

>  <SMILES>
O=[ClH](O)(O)=O.[H][C@]1(C(COC([C@]([C@@H](O)C)(O)C(C)(C)O)=O)=CC2)N2CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C19H26O5
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    0.3407    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -0.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
  5 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  6  1  0        0
  4 14  1  6        0
  5 15  1  6        0
  2 16  1  6        0
  1 17  1  6        0
 13 18  2  0        0
  9 19  2  0        0
  8 20  1  1        0
  6 21  1  1        0
 22 23  1  0        0
 22 24  2  0        0
 22 25  1  0        0
 23 26  1  0        0
 23 27  1  0        0
  7 25  1  6        0
M  END
>  <Reference Substance (en)>
Arnicolide C

>  <Product number>
86543

>  <CAS number>
34532-67-7

>  <Molecular formula>
C19H26O5

>  <Molecular weight>
334.41

>  <Synonyms>
11,13-Dihydrohelenalin isobutyrate; 6-O-Isobutyryl 11,13-dihydrohelenalin; Isobutyroylplenolin

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86543

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(C(C)C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$
C19H24O5
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    0.3407    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -0.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
  5 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  6  1  0        0
  4 14  1  6        0
  5 15  1  6        0
  2 16  1  6        0
  1 17  1  6        0
 13 18  2  0        0
  9 19  2  0        0
  8 20  1  1        0
  6 21  1  1        0
 22 23  1  0        0
 22 24  2  0        0
 22 25  1  0        0
 23 26  2  0        0
  7 25  1  6        0
 23 27  1  0        0
M  END
>  <Reference Substance (en)>
Arnicolide D

>  <Product number>
86544

>  <CAS number>
34532-68-8

>  <Molecular formula>
C19H24O5

>  <Molecular weight>
332.39

>  <Synonyms>
11,13-Dihydrohelenalin methacrylate; 6-O-Methacryloyl 11,13-dihydrohelenalin; Methacroylplenolin; Plenolin methacrylate

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.
Centipeda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86544

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(C(C)=C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$
C20H26O5
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
    0.3407    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -0.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
  5 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  6  1  0        0
  4 14  1  6        0
  5 15  1  6        0
  2 16  1  6        0
  1 17  1  6        0
 13 18  2  0        0
  9 19  2  0        0
  8 20  1  1        0
  6 21  1  1        0
 22 23  1  0        0
 22 24  2  0        0
 22 25  1  0        0
 23 26  1  0        0
 23 27  2  0        0
  7 25  1  6        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Microhelenin C

>  <Product number>
86547

>  <CAS number>
63569-07-3

>  <Molecular formula>
C20H26O5

>  <Molecular weight>
346.42

>  <Synonyms>
11,13-Dihydrohelenalin tiglate; 6-O-Tigloyl 11,13-dihydrohelenalin; Tigloylplenolin

>  <Class>
Isoprenoids

>  <Occurrence>
Arnica sp.
Centipeda sp.
Helenium sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86547

>  <SMILES>
C[C@@H]1C[C@]2([H])[C@]([C@H](C)C(O2)=O)([H])[C@H](OC(/C(C)=C/C)=O)[C@@]3(C)[C@@]1([H])C=CC3=O

$$$$

  cdxl220010282517572D

 54 61  0  0  0  0  0  0  0  0999 V2000
   -6.4302   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
  6 16  1  0        0
 11 17  1  0        0
 13 18  1  0        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 23 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 35  1  0        0
 37 41  1  0        0
 41 42  1  0        0
 42 43  2  0        0
 43 44  1  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 47  2  0        0
 47 42  1  0        0
 29 48  1  0        0
 40 49  1  0        0
 38 50  1  0        0
 46 51  1  0        0
 44 52  1  0        0
 22 53  1  0        0
 24 54  1  0        0
M  END
>  <Reference Substance (en)>
Dieckol

>  <Product number>
86658

>  <CAS number>
88095-77-6

>  <Molecular formula>
C36H22O18

>  <Molecular weight>
742.55

>  <Class>
Tannins

>  <Occurrence>
Ecklonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86658

>  <SMILES>
OC1=CC(O)=C2C(OC(C(O)=CC(O)=C3OC4=CC(O)=C(OC5=CC(O)=C(OC(C(OC6=CC(O)=CC(O)=C6)=C(O)C=C7O)=C7O8)C8=C5)C(O)=C4)=C3O2)=C1

$$$$
C34H30N2O8
  cdxl220010282517572D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.2111    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    4.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -4.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    4.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
 10 11  1  0        0
  9 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  8 18  1  0        0
  1 19  1  0        0
  2 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 17 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 17  1  0        0
 24 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 24  1  0        0
 11 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 11  1  0        0
 37 40  1  0        0
 38 41  1  0        0
 18 42  2  0        0
 32 43  1  0        0
 27 44  1  0        0
M  END
>  <Reference Substance (en)>
Cannabisin A

>  <Product number>
86661

>  <CAS number>
130508-46-2

>  <Molecular formula>
C34H30N2O8

>  <Molecular weight>
594.61

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cannabis sp.
Limonium sp.
Tetragonia sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. The buyer is advised to check local regulations before purchasing. Please make sure that import into the
 destination country is either non-regulated, or that you have obtained all necessary import permits. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each
 COA. Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabisin-a-86661

>  <SMILES>
O=C(NCCC1=CC=C(O)C=C1)C2=C(C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C=C4C=C2C(NCCC5=CC=C(O)C=C5)=O

$$$$
C34H32N2O8
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -3.2111    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -4.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    4.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -4.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    4.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  6        0
  9 12  1  1        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  8 18  1  0        0
  1 19  1  0        0
  2 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 17 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 17  1  0        0
 24 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 24  1  0        0
 11 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 11  1  0        0
 37 40  1  0        0
 18 41  2  0        0
 32 42  1  0        0
 27 43  1  0        0
 36 44  1  0        0
M  END
>  <Reference Substance (en)>
Cannabisin B

>  <Product number>
86662

>  <CAS number>
144506-17-2

>  <Molecular formula>
C34H32N2O8

>  <Molecular weight>
596.63

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cannabis sp.
Limonium sp.
Tetragonia sp.

>  <Notes>
This cannabinoid is not subject to German Narcotics Law. Export from Germany is not restricted. The buyer is advised to check local regulations before purchasing. Please make sure that import into the
 destination country is either non-regulated, or that you have obtained all necessary import permits. This substance is tested for its content of d8-THC, d9-THC, and d9-THCA. Results are given on each
 COA. Acceptable maximum limits were set to 0.10 % each, and to 0.20 % for the sum of d9-THC and d9-THCA (in analogy to the cannabidiol monograph in DAC).

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/cannabisin-b-86662

>  <SMILES>
O=C(NCCC1=CC=C(O)C=C1)[C@H]2C(C(NCCC3=CC=C(O)C=C3)=O)=CC4=CC(O)=C(O)C=C4[C@@H]2C5=CC(O)=C(O)C=C5

$$$$
C20H31NO7
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.7187   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 17 19  1  0        0
 16 20  1  0        0
 16 21  1  6        0
 14 22  1  6        0
 17 23  1  0        0
 10 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 26 27  2  0        0
 26 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
Heliosupine sulfate

>  <Product number>
86678

>  <CAS number>
32728-78-2

>  <Molecular formula>
C20H31NO7 × 0.5 H2SO4

>  <Molecular weight>
446.50

>  <Synonyms>
Cyanoglossophine sulfate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cynoglossum sp.
Heliotropium sp.
Rindera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/86678

>  <SMILES>
[H][C@]1(C(COC([C@](C(C)(O)C)(O)[C@@H](O)C)=O)=CC2)N2CC[C@@H]1OC(/C(C)=C\C)=O

$$$$
C38H61NO4
  cdxl220010282517572D

 43 44  0  0  0  0  0  0  0  0999 V2000
    3.8110    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  2  1  0        0
  2  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 19 20  2  0        0
 15 21  1  0        0
 17 22  1  0        0
 16 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 25 27  1  0        0
 23 28  2  0        0
 14 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 31 33  1  0        0
 18 34  1  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 36 38  1  0        0
 18 39  1  0        0
 39 40  1  0        0
 40 41  2  0        0
 41 42  1  0        0
 41 43  1  0        0
M  END
>  <Reference Substance (en)>
Lupulone (stable DCHA salt)

>  <Product number>
86708

>  <CAS number>
468-28-0

>  <Molecular formula>
C26H38O4 x C12H23N

>  <Molecular weight>
595.90

>  <Synonyms>
?-Lupulic acid; n-Lupulone; Lupulone ?-acid

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/lupulone-stable-dcha-salt-86708

>  <SMILES>
O=C1C(CC=C(C)C)(CC=C(C)C)C(O)=C(C(CC(C)C)=O)C(O)=C1CC=C(C)C.C2(NC3CCCCC3)CCCCC2

$$$$
C16H14O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1423   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -2.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
 14 19  1  0        0
 15 20  1  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7137   -0.4118
M  END
>  <Reference Substance (en)>
Sterubin

>  <Product number>
86736

>  <CAS number>
93012-86-3

>  <Molecular formula>
C16H14O6

>  <Molecular weight>
302.28

>  <Synonyms>
Eriodictyol 7-methyl ether; 7-Methyleriodictyol; Sternbin: 3',4',5-Trihydroxy 7-methoxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Artemisia sp.
Blumea sp.
Eriodictyon sp.
Indigofera sp.
Potentilla sp.
Ranunculus sp.
Rhus sp.
Rubus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/sterubin-86736

>  <SMILES>
O=C1C2=C(O)C=C(C=C2OC(C3=CC=C(O)C(O)=C3)C1)OC

$$$$
C37H59NO4
  cdxl220010282517572D

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.8110    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    0.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    1.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -2.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  2  1  0        0
  2  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 19 20  2  0        0
 15 21  1  0        0
 17 22  1  0        0
 16 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
 14 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 28 30  1  0        0
 18 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 33 35  1  0        0
 18 36  1  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 39  1  0        0
 38 40  1  0        0
 24 41  1  0        0
 24 42  1  0        0
M  END
>  <Reference Substance (en)>
Colupulone (stable DCHA salt)

>  <Product number>
86755

>  <CAS number>
468-27-9

>  <Molecular formula>
C25H36O4 x C12H23N

>  <Molecular weight>
581.87

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Humulus sp.

>  <Notes>
The counterion is determined quantitatively and treated as an impurity in the calculation of the absolute purity of this reference substance. The assigned absolute purity on the certificate of analysi
s of this reference standard, therefore, refers to the pure colupulone. 
Please note that the given CAS # refers to the free colupulone as there is no CAS # for the dicyclohexylammonium salt available
.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/colupulone-stable-dcha-salt-86755

>  <SMILES>
O=C1C(CC=C(C)C)(CC=C(C)C)C(O)=C(C(C(C)C)=O)C(O)=C1CC=C(C)C.C2(NC3CCCCC3)CCCCC2

$$$$
C26H34O8
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
    1.0939   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -2.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -0.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
  6 32  1  1        0
 17 33  2  0        0
 32 34  1  0        0
 34 35  2  0        0
 34 36  1  0        0
M  END
>  <Reference Substance (en)>
Bersaldegenin 1-acetate

>  <Product number>
86778

>  <CAS number>
23044-67-9

>  <Molecular formula>
C26H34O8

>  <Molecular weight>
474.54

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bersaldegenin-1-acetate-86778

>  <SMILES>
O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C=O)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3(CC[C@@H]4C(C=C5)=COC5=O)O)(O)C1

$$$$
C26H34O8
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
    1.8060   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -2.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -2.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
 15 32  1  0        0
 32 33  1  0        0
 32 34  2  0        0
  6 35  1  1        0
 17 36  2  0        0
M  END
>  <Reference Substance (en)>
Bersaldegenin 3-acetate

>  <Product number>
86779

>  <CAS number>
23044-72-6

>  <Molecular formula>
C26H34O8

>  <Molecular weight>
474.54

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bersaldegenin-3-acetate-86779

>  <SMILES>
O[C@@]12C[C@@H](OC(C)=O)C[C@@H](O)[C@]1(C=O)[C@]3([H])[C@@]([C@@](O)(CC[C@@H]4C(C=C5)=COC5=O)[C@]4(C)CC3)([H])CC2

$$$$
C26H32O7
  cdxl220010282517572D

 37 43  0  0  1  0  0  0  0  0999 V2000
    1.4495   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -2.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    2.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    3.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -3.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 11 15  1  6        0
 12 16  1  1        0
  2 17  1  1        0
  1 18  1  1        0
  2 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  1  1  0        0
 21 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  2  0        0
 25 28  2  0        0
  4 29  1  0        0
  6 30  1  0        0
 29 31  1  0        0
 31 30  1  0        0
 31 32  1  0        0
  4 33  1  6        0
  6 34  1  6        0
  8 35  1  1        0
 31 35  1  1        0
  7 36  1  1        0
 36 37  2  0        0
M  END
>  <Reference Substance (en)>
Bersaldegenin 1,3,5-orthoacetate

>  <Product number>
86780

>  <CAS number>
23044-66-8

>  <Molecular formula>
C26H32O7

>  <Molecular weight>
456.53

>  <Synonyms>
Melianthugenin

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bersaldegenin-1-3-5-orthoacetate-86780

>  <SMILES>
[H][C@@]12[C@@]3(C=O)[C@@]4([H])C[C@@](O[C@]5(C)O4)([H])C[C@@]3(O5)CC[C@@]1([H])[C@@](O)(CC[C@@H]6C(C=C7)=COC7=O)[C@]6(C)CC2

$$$$
C26H30O9
  cdxl220010282517572D

 39 45  0  0  1  0  0  0  0  0999 V2000
    1.4495   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495   -1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -2.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    2.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    3.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -3.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    0.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 11 15  1  6        0
 12 16  1  1        0
  2 17  1  1        0
  1 18  1  1        0
  2 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  1  1  0        0
 21 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  2  0        0
 25 28  2  0        0
  4 29  1  0        0
  6 30  1  0        0
 29 31  1  0        0
 31 30  1  0        0
 31 32  1  0        0
  4 33  1  6        0
  6 34  1  6        0
  8 35  1  1        0
 31 35  1  1        0
  7 36  1  1        0
 36 37  2  0        0
 14 38  1  6        0
 13 39  2  0        0
M  END
>  <Reference Substance (en)>
Daigremontianin

>  <Product number>
86963

>  <CAS number>
98205-50-6

>  <Molecular formula>
C26H30O9

>  <Molecular weight>
486.51

>  <Class>
Isoprenoids

>  <Occurrence>
Bryophyllum sp.
Kalanchoe sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/crocin-e-86285

>  <SMILES>
[H][C@@]1([C@@H]2O)[C@@]3(C=O)[C@@]4([H])C[C@@](O[C@]5(C)O4)([H])C[C@@]3(O5)CC[C@@]1([H])[C@@](O)(CC[C@@H]6C(C=C7)=COC7=O)[C@]6(C)C2=O

$$$$
C17H24O4
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -0.1231   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -2.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -1.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    2.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0        0
 20 22  1  0        0
  9 20  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  2  1  0        0
  1  6  1  0        0
  5  7  1  6        0
  6  8  1  1        0
  8  9  2  0        0
  9 10  1  0        0
  2 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  1  2  0        0
 13 14  1  0        0
 11 15  1  1        0
 15 16  1  0        0
 16 17  2  0        0
 16 18  1  0        0
  2 19  1  1        0
M  END
>  <Reference Substance (en)>
Acetoxyvalerenic acid

>  <Product number>
89151

>  <CAS number>
84638-55-1

>  <Molecular formula>
C17H24O4

>  <Molecular weight>
292.38

>  <Synonyms>
Acetylvalerenolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89151

>  <SMILES>
C[C@@H]1CC[C@@H](/C=C(C)/C(O)=O)C2=C(C)C[C@@H](OC(C)=O)[C@@]21[H]

$$$$
C32H50O4
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -1.7970   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -3.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
  3 37  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
 23 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
  9 28  1  6        0
  5 29  1  1        0
 18 30  1  1        0
 17 31  1  1        0
 10 32  1  1        0
 14 33  1  6        0
  6 34  1  6        0
 22 35  1  1        0
 21 36  1  6        0
M  END
>  <Reference Substance (en)>
3-O-Acetyl beta-boswellic acid

>  <Product number>
89152

>  <CAS number>
5968-70-7

>  <Molecular formula>
C32H50O4

>  <Molecular weight>
498.75

>  <Synonyms>
beta-Boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89152

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)C(O)=O

$$$$
C32H48O5
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -1.7970   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -3.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  2  0        0
 38 40  1  0        0
  3 38  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
 23 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
  9 28  1  6        0
  5 29  1  1        0
 18 30  1  1        0
 17 31  1  1        0
 10 32  1  1        0
 14 33  1  6        0
  6 34  1  6        0
 22 35  1  1        0
 21 36  1  6        0
 12 37  2  0        0
M  END
>  <Reference Substance (en)>
3-O-Acetyl 11-keto-beta-boswellic acid

>  <Product number>
89153

>  <CAS number>
67416-61-9

>  <Molecular formula>
C32H48O5

>  <Molecular weight>
512.73

>  <Synonyms>
AKBA; 11-keto-beta-Boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89153

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])C(C=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)=O)C(O)=O

$$$$
C37H56O11
  cdxl220010282517572D

 53 61  0  0  1  0  0  0  0  0999 V2000
   -3.6607    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869    1.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    2.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  1  4  1  1        0
  4  5  1  0        0
  5  3  1  0        0
  5  6  1  6        0
  1  7  1  6        0
  2  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  1  1  0        0
  9 12  1  1        0
  8 12  1  1        0
  9 13  1  0        0
 10 14  1  6        0
  3 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  2  1  0        0
  2 18  1  6        0
 15 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 16  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 23 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 24  1  0        0
 16 31  1  6        0
  3 32  1  6        0
 15 33  1  1        0
 22 34  1  1        0
 19 35  1  1        0
 35 36  1  0        0
 36 37  2  0        0
 36 38  1  0        0
 21 39  1  1        0
 23 39  1  1        0
 24 40  1  6        0
 30 41  1  0        0
 30 42  1  0        0
 29 43  1  1        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 44 50  1  6        0
 49 51  1  6        0
 47 52  1  6        0
 48 53  1  1        0
M  END
>  <Reference Substance (en)>
Actein

>  <Product number>
89154

>  <CAS number>
18642-44-9

>  <Molecular formula>
C37H56O11

>  <Molecular weight>
676.85

>  <Synonyms>
Shengmating

>  <Class>
Isoprenoids

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89154

>  <SMILES>
C[C@@H]1C[C@@]2([C@H]3[C@@](O3)(C)[C@@H](O)O2)O[C@]4([H])[C@@]1([H])[C@]([C@H](OC(C)=O)C[C@]5(C6)[C@@]7([H])CC[C@]8([H])[C@]56CC[C@H](O[C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)C8(C)C)(C)[C@@]7(C)C4

$$$$
C22H26O11
  cdxl220010282517572D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -0.6356    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    2.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    2.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    3.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -0.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519   -1.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -3.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
  4 12  2  0        0
  1 13  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16  1  1  0        0
 15 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 20 21  1  6        0
 16 22  1  6        0
 15 23  1  6        0
 14 24  1  6        0
 21 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 25 31  1  1        0
 26 32  1  1        0
 28 33  1  1        0
 27 34  1  6        0
 29 35  1  6        0
 35 36  1  0        0
M  END
>  <Reference Substance (en)>
Agnuside

>  <Product number>
89155

>  <CAS number>
11027-63-7

>  <Molecular formula>
C22H26O11

>  <Molecular weight>
466.44

>  <Synonyms>
Buddlejoside A

>  <Class>
Isoprenoids

>  <Occurrence>
Buddleja sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89155

>  <SMILES>
OC(C=C1)=CC=C1C(OCC2=C[C@@H](O)[C@@]3([H])[C@]2([H])[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)OC=C3)=O

$$$$
C15H20O2
  cdxl220010282517572D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -2.4698    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    0.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.4381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  2  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 11 14  2  0        0
 12 15  2  0        0
  5 16  1  1        0
  3 17  1  1        0
  9 18  1  6        0
 10 19  1  6        0
M  END
>  <Reference Substance (en)>
Alantolactone

>  <Product number>
89156

>  <CAS number>
546-43-0

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Alant camphor; Elecampane camphor; Helenin; Inula Camphor

>  <Class>
Isoprenoids

>  <Occurrence>
Dendranthema sp.
Inula sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89156

>  <SMILES>
C=C1[C@@]2([H])C=C3[C@@H](C)CCC[C@]3(C)C[C@@]2([H])OC1=O

$$$$
C15H10O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8554   -0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    1.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0        0
  8  2  1  0        0
 10  3  1  0        0
 18  4  1  0        0
 14  5  2  0        0
 13  6  2  0        0
  7 12  1  0        0
  8  7  2  0        0
  9  8  1  0        0
 10  9  2  0        0
 11 10  1  0        0
 12 11  2  0        0
 12 13  1  0        0
 14 11  1  0        0
 15 14  1  0        0
 16 13  1  0        0
 16 15  1  0        0
 17 20  1  0        0
 16 17  2  0        0
 18 15  2  0        0
 19 18  1  0        0
 20 19  2  0        0
M  END
>  <Reference Substance (en)>
Aloe emodin

>  <Product number>
89157

>  <CAS number>
481-72-1

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
1,8-Dihydroxy 3-hydroxymethylanthraquinone; 3-Hydroxymethylchrysazine; Rhabarberone

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Asphodelus sp.
Cassia sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89157

>  <SMILES>
OCC1=CC(C(C2=CC=C3)=O)=C(C(C2=C3O)=O)C(O)=C1

$$$$
C10H12O
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.8275   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  6 10  1  0        0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  3  7  1  0        0
  7  9  2  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
trans-Anethole

>  <Product number>
89158

>  <CAS number>
4180-23-8

>  <Molecular formula>
C10H12O

>  <Molecular weight>
148.21

>  <Class>
Phenylpropanes

>  <Occurrence>
Foeniculum sp.
Illicium sp.
Myrrhis sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89158

>  <SMILES>
C/C=C/C(C=C1)=CC=C1OC

$$$$
C15H10O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5045    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Apigenin

>  <Product number>
89159

>  <CAS number>
520-36-5

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
4',5,7-Trihydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Achyrocline sp.
Agrimonia sp.
Ailanthus sp.
Antennaria sp.
Arum sp.
Asphodelus sp.
Baccharis sp.
Ballota sp.
Baptisia sp.
Capsicum sp.
Chamaemelum sp.
Chamomilla sp.
Cirsium sp.
Convallar
ia sp.
Daphne sp.
Dendranthema sp.
Eclipta sp.
Equisetum sp.
Erica sp.
Eriodictyon sp.
Euphrasia sp.
Galium sp.
Helichrysum sp.
Jatropha sp.
Lemna sp.
Leucanthemum sp.
Lippia sp.
Lycopus sp.
Marchanti
a sp.
Marrubium sp.
Mentha sp.
Ocimum sp.
Olea sp.
Ononis sp.
Origanum sp.
Passiflora sp.
Perilla sp.
Pimpinella sp.
Pinguicula sp.
Platanus sp.
Primula sp.
Salix sp.
Salvia sp.
Silybum sp.
Tanacetum 
sp.
Teucrium sp.
Thymus sp.
Verbascum sp.
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89159

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O)=C1

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.0821    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    2.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 21 20  1  6        0
M  END
>  <Reference Substance (en)>
Apigenin 7-glucoside

>  <Product number>
89160

>  <CAS number>
578-74-5

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Apigetrin; Cosmetin; Cosmosiin; Cosmosioside; 4',5,7-Trihydroxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Anacyclus sp.
Agrimonia sp.
Ailanthus sp.
Antennaria sp.
Apium sp.
Ballota sp.
Baptisia sp.
Bellis sp.
Chamaemelum sp.
Chamomilla sp.
Cirsium sp.
Cnicus sp.
Cuminum sp. 
Daphne
 sp.
Dendranthema sp.
Erica sp.
Eclipta sp.
Ginkgo sp.
Glechoma sp.
Globularia sp.
Humulus sp.
Hypericum sp.
Lemna sp.
Leonurus sp.
Leucanthemum sp.
Lippia sp.
Lycopodium sp.
Lycopus sp.
Marrubium sp.

Melissa sp.
Mentha sp.
Olea sp.
Ononis sp.
Paeonia sp.
Petroselinum sp.
Pimpinella sp.
Plantago sp.
Salvia sp.
Senecio sp.
Silybum sp.
Tanacetum sp.
Taraxacum sp.
Teucrium sp.
Thymus sp.
Verbascum sp
.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89160

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C26H28O14
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
   -0.4151   -0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -2.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -2.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    1.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -0.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -1.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -2.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165    0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    2.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    2.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    2.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  3 17  1  0        0
  7 18  2  0        0
 14 19  1  0        0
  1 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 21 20  1  6        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 32  1  0        0
 34 37  1  0        0
 37 38  1  0        0
 34 39  1  1        0
 33 40  1  1        0
 32 41  1  1        0
M  END
>  <Reference Substance (en)>
Apiin

>  <Product number>
89161

>  <CAS number>
26544-34-3

>  <Molecular formula>
C26H28O14

>  <Molecular weight>
564.50

>  <Synonyms>
Apigenin 7-apiosylglucoside; 4',5,7-Trihydroxyflavone 7-apiosylglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Apium sp.
Capsicum sp.
Chamaemelum sp.
Petroselinum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89161

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O[C@@]5([H])[C@H](O)[C@](CO)(O)CO5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C15H22O9
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    0.7819   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -0.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  2  3  1  0        0
  6  7  1  0        0
  6  9  1  0        0
  7  8  2  0        0
  8  2  1  0        0
  1  9  1  0        0
  9 10  1  1        0
  1 11  1  1        0
  2 12  1  1        0
  3 13  1  1        0
  5 14  1  0        0
 14 15  1  0        0
 10 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 18 22  1  1        0
 20 23  1  1        0
 19 24  1  6        0
 21 25  1  6        0
 16 26  1  6        0
 22 27  1  0        0
M  END
>  <Reference Substance (en)>
Aucubine

>  <Product number>
89163

>  <CAS number>
479-98-1

>  <Molecular formula>
C15H22O9

>  <Molecular weight>
346.33

>  <Synonyms>
Aucuboside; Rhimantin

>  <Class>
Isoprenoids

>  <Occurrence>
Aucuba sp.
Euphrasia sp.
Globularia sp.
Plantago sp.
Rehmannia sp.
Scrophularia sp.
Verbascum sp.
Veronica sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89163

>  <SMILES>
[H][C@]12[C@](C=CO[C@H]2O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)([H])[C@H](O)C=C1CO

$$$$
C7H8O
  cdxl220010282517572D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
M  END
>  <Reference Substance (en)>
Benzyl alcohol

>  <Product number>
89164

>  <CAS number>
100-51-6

>  <Molecular formula>
C7H8O

>  <Molecular weight>
108.14

>  <Synonyms>
Benzenemethanol; Phenylmethyl alcohol

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89164

>  <SMILES>
OCC1=CC=CC=C1

$$$$
C30H18O10
  cdxl220010282517572D

 40 45  0  0  0  0  0  0  0  0999 V2000
    2.7705    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  5  7  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  2  0        0
 12 11  2  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
  8 18  1  0        0
 10 19  1  0        0
 16  2  1  0        0
 14 20  2  0        0
 21 22  1  0        0
 21 26  2  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
 28 29  2  0        0
 28 31  1  0        0
 29 30  1  0        0
 30 33  2  0        0
 32 31  2  0        0
 32 33  1  0        0
 32 37  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 28 38  1  0        0
 30 39  1  0        0
 34 40  2  0        0
 36 22  1  0        0
 11 35  1  0        0
M  END
>  <Reference Substance (en)>
I3,II8-Biapigenin

>  <Product number>
89166

>  <CAS number>
101140-06-1

>  <Molecular formula>
C30H18O10

>  <Molecular weight>
538.47

>  <Synonyms>
3,8''-Biapigenin

>  <Class>
Flavonoids

>  <Occurrence>
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89166

>  <SMILES>
OC1=CC=C(C2=CC(C3=C(O)C=C(O)C(C4=C(C5=CC=C(O)C=C5)OC6=CC(O)=CC(O)=C6C4=O)=C3O2)=O)C=C1

$$$$
C15H18O8
  cdxl220010282517572D

 25 28  0  0  1  0  0  0  0  0999 V2000
   -1.4925   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    0.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  3  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  3 11  1  1        0
  8 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
  5 15  2  0        0
 11 16  2  0        0
 13 17  2  0        0
 12 18  1  6        0
  7 19  1  0        0
 19 20  1  0        0
 19 21  1  0        0
 19 22  1  0        0
  7 23  1  1        0
  9 24  1  1        0
  2 25  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Bilobalide

>  <Product number>
89167

>  <CAS number>
33570-04-6

>  <Molecular formula>
C15H18O8

>  <Molecular weight>
326.30

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89167

>  <SMILES>
O=C1C[C@@]23[C@@](C[C@](C(C)(C)C)(O)C2([C@@H](O)C(O4)=O)[C@]4([H])OC3=O)([H])O1

$$$$
C15H26O2
  cdxl220010282517572D

 18 19  0  0  1  0  0  0  0  0999 V2000
   -0.8368    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  3  7  1  0        0
  6  8  1  0        0
  8  9  1  0        0
  8 13  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
  8 14  1  1        0
 10 15  1  0        0
 10 16  1  0        0
 11 17  1  6        0
  6 18  1  1        0
M  END
>  <Reference Substance (en)>
Bisabolol oxide A

>  <Product number>
89168

>  <CAS number>
22567-36-8

>  <Molecular formula>
C15H26O2

>  <Molecular weight>
238.37

>  <Synonyms>
alpha-Bisabolol oxide; Bisabolol oxide I

>  <Class>
Isoprenoids

>  <Occurrence>
Chamomilla sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89168

>  <SMILES>
CC1=CC[C@]([C@@]2(C)OC(C)(C)[C@@H](O)CC2)([H])CC1

$$$$
C30H46O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.5123   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -2.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -3.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
  3 35  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
  9 25  1  6        0
  5 26  1  1        0
 18 27  1  1        0
 17 28  1  1        0
 10 29  1  1        0
 14 30  1  6        0
  6 31  1  6        0
 22 32  1  1        0
 21 33  1  6        0
 12 34  2  0        0
M  END
>  <Reference Substance (en)>
11-keto-beta-Boswellic acid

>  <Product number>
89169

>  <CAS number>
17019-92-0

>  <Molecular formula>
C30H46O4

>  <Molecular weight>
470.70

>  <Synonyms>
KBA; 11-Oxo-beta-boswellic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89169

>  <SMILES>
O[C@@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C(C=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)=O)([H])[C@@]1(C)C(O)=O

$$$$
C13H12O9
  cdxl220010282517572D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -3.2075    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0        0
 17 19  1  0        0
 20 21  2  0        0
 20 22  1  0        0
 12 17  1  0        0
 11 20  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  3 13  1  0        0
  2 14  1  0        0
  9 15  2  0        0
 12 16  1  6        0
M  END
>  <Reference Substance (en)>
Caftaric acid

>  <Product number>
89170

>  <CAS number>
67879-58-7

>  <Molecular formula>
C13H12O9

>  <Molecular weight>
312.23

>  <Synonyms>
2-O-Caffeoyltartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Adiantum sp.
Cichorium sp.
Echinacea sp.
Nepeta sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89170

>  <SMILES>
OC1=CC(/C=C/C(O[C@H]([C@@H](O)C(O)=O)C(O)=O)=O)=CC=C1O

$$$$
C20H28O4
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -0.3606    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    2.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  7 23  1  1        0
  1  2  1  0        0
  1  6  2  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  7  8  1  0        0
  7  1  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  2  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  8  1  0        0
  7 13  1  0        0
 13 14  1  0        0
  4 15  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 12 18  1  0        0
  6 19  1  0        0
  5 20  1  0        0
 12 21  1  0        0
  8 22  1  6        0
M  END
>  <Reference Substance (en)>
Carnosic acid

>  <Product number>
89171

>  <CAS number>
3650-09-7

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Class>
Isoprenoids

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89171

>  <SMILES>
CC(C)C1=C(O)C(O)=C([C@@]2([C@@](C(C)(C)CCC2)([H])CC3)C(O)=O)C3=C1

$$$$
C15H14O6
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5060    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  8 18  1  1        0
  3 19  1  0        0
  1 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Catechin

>  <Product number>
89172

>  <CAS number>
154-23-4

>  <Molecular formula>
C15H14O6

>  <Molecular weight>
290.27

>  <Synonyms>
(+)-Cyanidanol; D-Catechin

>  <Class>
Flavonoids

>  <Occurrence>
Abies sp.
Acacia sp.
Aesculus sp.
Agrimonia sp.
Arctostaphylos sp.
Begonia sp.
Betula sp.
Boswellia sp.
Calluna sp.
Camellia sp.
Cardiospermum sp.
Cassia sp.
Casuarina sp.
Catha sp.
Ceanothus sp.
Cera
tonia sp.
Chaenomeles sp.
Cola sp.
Crataegus sp.
Castanea sp.
Casuarina sp.
Cinnamomum sp.
Croton sp.
Ephedra sp.
Erica sp.
Eucalyptus sp.
Fallopia sp.
Ferula sp.
Fragaria sp.
Geranium sp.
Gossypium s
p.
Hamamelis sp.
Hypericum sp.
Illicium sp.
Juniperus sp.
Larix sp.
Lithospermum sp.
Loranthus sp.
Malus sp.
Persea sp.
Persicaria sp.
Picea sp.
Pinus sp.
Potentilla sp.
Primula sp.
Pterocarpus sp.
Qu
ercus sp.
Rheum sp.
Rhododendron sp.
Ribes sp.
Rosa sp.
Salix sp.
Theobroma sp.
Ulmus sp.
Vaccinium sp.
Viburnum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89172

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@@H](O)CC3=C(O)C=C(O)C=C3O2)C=C1

$$$$
C19H18O8
  cdxl220010282517572D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.1495   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  8 20  1  0        0
 14 22  1  0        0
  1 24  1  0        0
  2 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
 13 19  1  0        0
M  END
>  <Reference Substance (en)>
Casticin

>  <Product number>
89173

>  <CAS number>
479-91-4

>  <Molecular formula>
C19H18O8

>  <Molecular weight>
374.35

>  <Synonyms>
3',5-Dihydroxy 3,4',6,7-tetramethoxyflavone; Quercetagetin 3,4',6,7-tetramethyl ether; 3,4',6,7-Tetra-O-methylquercetagetin; Vitexicarpin

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Heterotheca sp.
Vitex agnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89173

>  <SMILES>
O=C1C2=C(O)C(OC)=C(C=C2OC(C3=CC(O)=C(C=C3)OC)=C1OC)OC

$$$$
C14H16
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.0869    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  2  0        0
  7  5  2  0        0
  4  5  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  1  9  1  0        0
  9 10  1  0        0
  7 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  6  2  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Chamazulene

>  <Product number>
89174

>  <CAS number>
529-05-5

>  <Molecular formula>
C14H16

>  <Molecular weight>
184.28

>  <Synonyms>
Dimethulene

>  <Class>
Isoprenoids

>  <Occurrence>
Achillea sp.
Chamaemelum sp.
Chamomilla sp.
Dendranthema sp.
Ferula sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89174

>  <SMILES>
CC1=C2C(C=C(CC)C=C1)=C(C)C=C2

$$$$
C16H18O9
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -3.2044    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  6 23  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 14 17  1  0        0
  8 18  2  0        0
  3 19  1  6        0
  2 20  1  6        0
  6 21  1  6        0
 15 22  1  0        0
M  END
>  <Reference Substance (en)>
Chlorogenic acid

>  <Product number>
89175

>  <CAS number>
327-97-9

>  <Molecular formula>
C16H18O9

>  <Molecular weight>
354.31

>  <Synonyms>
3-Caffeoylquinic acid (CAS); 5-Caffeoylquinic acid (IUPAC)

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Acer sp.
Achyrocline sp.
Akebia sp.
Angelica sp.
Antennaria sp.
Apium sp.
Aralia sp.
Arctium sp.
Argyreia sp.
Aristolochia sp.
Arnica sp.
Artemisia sp.
Asclepias sp.
Berberis sp.
Betula sp.

Bupleurum sp.
Calluna sp.
Camellia sp.
Carum sp.
Cichorium sp.
Cimicifuga sp.
Cirsium sp.
Coccinia sp.
Coffea sp.
Corylus sp.
Crataegus sp.
Cyamopsis sp.
Cynara sp.
Echinacea sp.
Eleutherococcus sp.
E
uphorbia sp.
Fagopyrum sp.
Fallopia sp.
Foeniculum sp.
Galium sp.
Gossypium sp.
Gypsophila sp.
Haematoxylum sp.
Hedera sp.
Humulus sp.
Hydrophyllum sp.
Hypericum sp.
Ilex sp.
Inula sp.
Knautia sp.
Lam
ium sp.
Linum sp.
Lithospermum sp.
Lycopodium sp.
Lycopus sp.
Mahonia sp.
Manihot sp.
Maytenus sp.
Melissa sp.
Mentzelia sp.
Orchis sp.
Persicaria sp.
Pimpinella sp.
Plantago sp.
Polygonum sp.
Potenti
lla sp.
Punica sp.
Ricinus sp.
Salix sp.
Salvia sp.
Sambucus sp.
Sapium sp.
Solidago sp.
Sorbus sp.
Strychnos sp.
Tanacetum sp.
Theobroma sp.
Tilia sp.
Trigonella sp.
Tropaeolum sp.
Urtica sp.
Vaccini
um sp.
Valeriana sp.
Verbascum sp.
Veronica sp.
Viburnum sp.
Vincetoxicum sp.
Vitis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89175

>  <SMILES>
OC(C(O)=C1)=CC=C1/C=C/C(O[C@H](C2)[C@H](O)[C@H](O)C[C@@]2(O)C(O)=O)=O

$$$$
C22H18O12
  cdxl220010282517572D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.2143    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -0.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0        0
 29 31  1  0        0
 32 33  2  0        0
 32 34  1  0        0
 14 29  1  6        0
 15 32  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  8 11  1  0        0
  9 12  1  0        0
  2 13  2  0        0
  1 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 17 26  2  0        0
 23 27  1  0        0
 24 28  1  0        0
 16 15  1  0        0
M  END
>  <Reference Substance (en)>
Chicoric acid

>  <Product number>
89177

>  <CAS number>
70831-56-0

>  <Molecular formula>
C22H18O12

>  <Molecular weight>
474.38

>  <Synonyms>
Caffeoyltartaric acid; Cichoric acid; Dicaffeoyltartaric acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Cichorium sp.
Echinacea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89177

>  <SMILES>
OC(C(O)=C1)=CC=C1/C=C/C(O[C@H]([C@@H](OC(/C=C/C2=CC=C(O)C(O)=C2)=O)C(O)=O)C(O)=O)=O

$$$$
C24H30O12
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -3.0533    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    1.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    2.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911   -2.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  3  7  1  6        0
  6  8  1  6        0
  5  9  1  6        0
  7 10  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  6        0
 11 15  1  1        0
 11 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 17 19  2  0        0
 18 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 10 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 10  1  0        0
 10 33  1  1        0
 30 34  1  1        0
 28 35  1  1        0
 29 36  1  6        0
 31 37  1  6        0
 37 38  1  0        0
M  END
>  <Reference Substance (en)>
8-p-Coumaroylharpagide

>  <Product number>
89178

>  <CAS number>
87686-74-6

>  <Molecular formula>
C24H30O12

>  <Molecular weight>
510.50

>  <Class>
Isoprenoids

>  <Occurrence>
Harpagophytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89178

>  <SMILES>
[H][C@]1([C@@](C)(OC(/C=C/C2=CC=C(O)C=C2)=O)C[C@H]3O)[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)OC=C[C@]13O

$$$$
C25H24O12
  cdxl220010282517572D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -4.7390    1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493   -1.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9781    0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    1.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 13 35  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 10  1  1        0
 11 12  1  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 13 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
 24 27  1  0        0
 23 28  1  0        0
  2 29  1  0        0
  1 30  1  0        0
  9 31  2  0        0
 18 32  2  0        0
 15 33  1  6        0
 16 34  1  1        0
M  END
>  <Reference Substance (en)>
Cynarin

>  <Product number>
89179

>  <CAS number>
30964-13-7

>  <Molecular formula>
C25H24O12

>  <Molecular weight>
516.46

>  <Synonyms>
1,3-Dicaffeoylquinic acid; 1,5-Dicaffeoylquinic acid (CAS)

>  <Class>
Phenylpropanes

>  <Occurrence>
Arnica sp.
Cynara sp.
Echinacea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89179

>  <SMILES>
OC(C=C1)=C(O)C=C1/C=C/C(O[C@@](C[C@H]2OC(/C=C/C3=CC(O)=C(O)C=C3)=O)(C[C@@H](O)[C@@H]2O)C(O)=O)=O

$$$$
C21H20O6
  cdxl220010282517572D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.2833    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
  3 24  1  0        0
 16 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  2 20  1  0        0
 17 21  1  0        0
 11 22  2  0        0
  9 23  2  0        0
M  END
>  <Reference Substance (en)>
Curcumin

>  <Product number>
89180

>  <CAS number>
458-37-7

>  <Molecular formula>
C21H20O6

>  <Molecular weight>
368.39

>  <Synonyms>
Diferuloylmethane

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89180

>  <SMILES>
OC1=CC=C(/C=C/C(CC(/C=C/C2=CC(OC)=C(O)C=C2)=O)=O)C=C1OC

$$$$
C15H10O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.4976    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Daidzein

>  <Product number>
89181

>  <CAS number>
486-66-8

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
4',7-Dihydroxyisoflavone; Isoaurostatin

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Chamaecytisus sp.
Genista sp.
Glycine sp.
Pueraria sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89181

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(O)C=C3

$$$$
C21H20O9
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -1.0676    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 23 26  1  1        0
 21 27  1  1        0
 22 28  1  6        0
 24 29  1  6        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Daidzin

>  <Product number>
89182

>  <CAS number>
552-66-9

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.39

>  <Synonyms>
4',7-Dihydroxyisoflavone 7-glucoside; Daidzein 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.
Pueraria sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89182

>  <SMILES>
O=C1C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(O)C=C4

$$$$
C37H56O10
  cdxl220010282517572D

 52 60  0  0  1  0  0  0  0  0999 V2000
   -3.9488    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988    3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    2.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -0.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  1  4  1  1        0
  4  5  1  0        0
  5  3  1  0        0
  5  6  1  6        0
  1  7  1  6        0
  2  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  1  1  0        0
  9 12  1  1        0
  8 12  1  1        0
  9 13  1  0        0
  3 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16  2  1  0        0
  2 17  1  6        0
 14 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 15  1  0        0
 20 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 22 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 23  1  0        0
 15 30  1  6        0
  3 31  1  6        0
 14 32  1  1        0
 21 33  1  1        0
 18 34  1  1        0
 34 35  1  0        0
 35 36  2  0        0
 35 37  1  0        0
 20 38  1  1        0
 22 38  1  1        0
 23 39  1  6        0
 29 40  1  0        0
 29 41  1  0        0
 28 42  1  1        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 43 49  1  6        0
 48 50  1  6        0
 46 51  1  6        0
 47 52  1  1        0
M  END
>  <Reference Substance (en)>
23-epi-26-Deoxyactein

>  <Product number>
89183

>  <CAS number>
501938-01-8

>  <Molecular formula>
C37H56O10

>  <Molecular weight>
660.85

>  <Synonyms>
26-Deoxyactein; 27-Deoxyactein

>  <Class>
Isoprenoids

>  <Occurrence>
Cimicifuga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89183

>  <SMILES>
C[C@@H]1C[C@@]2([C@H]3[C@@](O3)(C)CO2)O[C@]4([H])[C@@]1([H])[C@]([C@H](OC(C)=O)C[C@]5(C6)[C@@]7([H])CC[C@]8([H])[C@]56CC[C@H](O[C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)C8(C)C)(C)[C@@]7(C)C4

$$$$
C14H12O3
  cdxl220010282517572D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.1405    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  3 16  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  2  0        0
M  END
>  <Reference Substance (en)>
Desmethoxyyangonin

>  <Product number>
89184

>  <CAS number>
15345-89-8

>  <Molecular formula>
C14H12O3

>  <Molecular weight>
228.25

>  <Synonyms>
5,6-Dehydrokavain

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89184

>  <SMILES>
O=C1C=C(C=C(/C=C/C2=CC=CC=C2)O1)OC

$$$$
C14H16O3
  cdxl220010282517572D

 17 18  0  0  1  0  0  0  0  0999 V2000
   -2.6553    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  2 16  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
M  END
>  <Reference Substance (en)>
Dihydrokavain

>  <Product number>
89185

>  <CAS number>
587-63-3

>  <Molecular formula>
C14H16O3

>  <Molecular weight>
232.28

>  <Synonyms>
Marindinin

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89185

>  <SMILES>
O=C1C=C(C[C@H](CCC2=CC=CC=C2)O1)OC

$$$$
C15H16O5
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -3.0937   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -1.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
 12 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Dihydromethysticin

>  <Product number>
89186

>  <CAS number>
19902-91-1

>  <Molecular formula>
C15H16O5

>  <Molecular weight>
276.29

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89186

>  <SMILES>
O=C1C=C(C[C@H](CCC2=CC=C(OCO3)C3=C2)O1)OC

$$$$
C32H50N2O2
  cdxl220010282517572D

 36 34  0  0  0  0  0  0  0  0999 V2000
   -5.3548   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -1.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676    0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 12 17  2  0        0
 15 18  1  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 28 33  2  0        0
 31 34  1  0        0
 19 35  2  0        0
 35 36  1  0        0
M  END
>  <Reference Substance (en)>
Dodeca 2E,4E,8Z,10E,Z-tetraenoic acid isobutylamide

>  <Product number>
89187

>  <CAS number>
866602-52-0

>  <Molecular formula>
C16H25NO

>  <Molecular weight>
247.38

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Echinacea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89187

>  <SMILES>
C/C=C/C=C\CC/C=C/C=C/C(NCC(C)C)=O.CC(C)CNC(/C=C/C=C/CC/C=C\C=C/C)=O

$$$$
C35H46O20
  cdxl220010282517572D

 56 60  0  0  1  0  0  0  0  0999 V2000
   -2.4387    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0122    1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -3.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -2.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -2.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788   -0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -0.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    3.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    2.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -3.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -3.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -3.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  3  1  0        0
  6  9  1  0        0
  5 10  1  0        0
 11 12  1  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  1        0
 13 18  1  6        0
 14 19  1  1        0
 12 20  1  1        0
 11 21  1  6        0
 19 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 17 25  1  0        0
 26 25  1  1        0
 24 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 24  1  0        0
 29 32  1  0        0
 30 33  1  0        0
 21 34  1  0        0
 34  1  1  0        0
 34 35  2  0        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 26  1  0        0
 39 41  1  1        0
 37 42  1  1        0
 40 43  1  6        0
 38 44  1  6        0
 42 45  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 46  1  0        0
 51 52  1  6        0
 46 53  1  1        0
 47 54  1  6        0
 48 55  1  6        0
 49 56  1  6        0
 20 49  1  0        0
M  END
>  <Reference Substance (en)>
Echinacoside

>  <Product number>
89188

>  <CAS number>
82854-37-3

>  <Molecular formula>
C35H46O20

>  <Molecular weight>
786.74

>  <Class>
Phenylpropanes

>  <Occurrence>
Echinacea sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89188

>  <SMILES>
OC(C=C1)=C(O)C=C1/C=C/C(O[C@H]2[C@H](O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](OCCC4=CC=C(O)C(O)=C4)O[C@@H]2CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=O

$$$$
C17H24O9
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.1288    0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    0.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -0.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -1.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  3 23  1  0        0
  1 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  0        0
 12 11  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 15 20  1  6        0
 17 21  1  6        0
 18 22  1  0        0
M  END
>  <Reference Substance (en)>
Eleutheroside B

>  <Product number>
89189

>  <CAS number>
118-34-3

>  <Molecular formula>
C17H24O9

>  <Molecular weight>
372.37

>  <Synonyms>
Ilexanthin A; Ligustrin; Lilacin; Magnolenin; Methoxyconiferine; Sinapyl alcohol 4-O-glucoside; Syringin; Syringoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.
Daphne sp.
Eleutherococcus sp.
Fraxinus sp.
Globularia sp.
Picrasma sp.
Salix sp.
Saussurea sp.
Syringa sp.
Viscum sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89189

>  <SMILES>
OC/C=C/C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

$$$$
C34H46O18
  cdxl220010282517572D

 54 59  0  0  1  0  0  0  0  0999 V2000
   -1.6993   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309    0.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164    0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    0.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309    1.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -2.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -1.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0        0
 49 50  1  0        0
 51 52  1  0        0
 53 54  1  0        0
  3 47  1  0        0
  5 49  1  0        0
 20 51  1  0        0
 22 53  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
 11  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 11  1  0        0
 11 16  1  6        0
 12 17  1  1        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 18  1  0        0
 13 18  1  1        0
 21 24  1  0        0
  8  1  1  6        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 27 31  1  1        0
 25 32  1  1        0
 26 33  1  6        0
 28 34  1  6        0
 32 35  1  0        0
 29  7  1  1        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 40 42  1  6        0
 38 43  1  6        0
 37 44  1  1        0
 39 45  1  1        0
 42 46  1  0        0
 36 24  1  6        0
M  END
>  <Reference Substance (en)>
Eleutheroside E

>  <Product number>
89190

>  <CAS number>
39432-56-9

>  <Molecular formula>
C34H46O18

>  <Molecular weight>
742.73

>  <Class>
Phenylpropanes

>  <Occurrence>
Eleutherococcus sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89190

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3)OC[C@@]1([H])[C@H](C5=CC(OC)=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C(OC)=C5)OC2

$$$$
C15H10O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1475    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    1.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 14 17  1  0        0
 12 18  1  0        0
  4 19  1  0        0
  2 20  1  0        0
M  END
>  <Reference Substance (en)>
Emodin

>  <Product number>
89191

>  <CAS number>
518-82-1

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Archin; Frangula emodin; Frangulic acid; Rheum emodin; 1,3,8-Trihydroxy 6-methyl 9,10-anthraquinone

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89191

>  <SMILES>
O=C(C1=C2C=C(C)C=C1O)C3=C(O)C=C(O)C=C3C2=O

$$$$
C15H14O6
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -2.5060    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  8 18  1  6        0
  3 19  1  0        0
  1 20  1  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epicatechin

>  <Product number>
89192

>  <CAS number>
490-46-0

>  <Molecular formula>
C15H14O6

>  <Molecular weight>
290.27

>  <Synonyms>
l-Acacatechin; EC; Epicatechol

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Aesculus sp.
Agrimonia sp.
Begonia sp.
Calluna sp.
Camellia sp.
Casuarina sp.
Ceratonia sp.
Cinnamomum sp.
Cola sp.
Crataegus sp.
Ephedra sp.
Geranium sp.
Ginkgo sp.
Harungana sp.
Hippophae
 sp.
Humulus sp.
Illicium sp.
Juniperus sp.
Larix sp.
Malus sp.
Paullinia sp.
Persicaria sp.
Phyllanthus sp.
Polygonum sp.
Primula sp.
Pterocarpus sp.
Quercus sp.
Rheum sp.
Salix sp.
Theobroma sp.
Unc
aria sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89192

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](O)CC3=C(O)C=C(O)C=C3O2)C=C1

$$$$
C22H18O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.8561    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    2.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    2.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -3.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  8 18  1  6        0
  3 19  1  0        0
  1 20  1  0        0
 18 21  1  0        0
 21 22  1  0        0
 21 23  2  0        0
 22 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 22  1  0        0
 27 29  1  0        0
 26 30  1  0        0
 25 31  1  0        0
 13 32  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epicatechin 3-gallate

>  <Product number>
89193

>  <CAS number>
1257-08-5

>  <Molecular formula>
C22H18O10

>  <Molecular weight>
442.38

>  <Synonyms>
ECG; 3-O-Galloylepicatechin

>  <Class>
Tannins

>  <Occurrence>
Acacia sp.
Agrimonia sp.
Camellia sp.
Casuarina sp.
Ceratonia sp.
Chimaphila sp.
Ephedra sp.
Hamamelis sp.
Phyllanthus sp.
Polygonum sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89193

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC4=C(O)C=C(O)C=C4O2)C=C1

$$$$
C27H32O15
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.7200    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888    3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    3.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    3.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342    2.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    2.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    2.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    3.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -3.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -2.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033   -1.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
  1 20  1  0        0
 13 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 36 39  1  6        0
 37 40  1  1        0
 35 41  1  1        0
 33 32  1  6        0
 22 20  1  6        0
 34 42  1  1        0
M  END
>  <Reference Substance (en)>
Eriocitrin

>  <Product number>
89194

>  <CAS number>
13463-28-0

>  <Molecular formula>
C27H32O15

>  <Molecular weight>
596.54

>  <Synonyms>
Eriodictioside; Eriodictyol 7-O-rutinoside; 3',4',5,7-Tetrahydroxyflavanone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Mentha sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89194

>  <SMILES>
OC1=C(O)C=C([C@@H]2CC(C3=C(O)C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)C=C3O2)=O)C=C1

$$$$
C10H18O
  cdxl220010282517572D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.1084    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  3  7  1  0        0
  7  8  1  0        0
  8  6  1  0        0
  5  9  1  0        0
  5 10  1  0        0
  3 11  1  0        0
M  END
>  <Reference Substance (en)>
Eucalyptol

>  <Product number>
89195

>  <CAS number>
470-82-6

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
Cajeputol; 1,8-Cineole

>  <Class>
Isoprenoids

>  <Occurrence>
Achillea sp.
Achyrocline sp.
Agathis sp.
Amomum sp.
Angelica sp.
Artemisia sp.
Carica sp.
Cinnamomum sp.
Curcuma sp.
Eucalyptus sp.
Inula sp.
Juniperus sp.
Laurus sp.
Lavandula sp.
Lippia sp.
Magnolia
 sp.
Melaleuca sp.
Mentha sp.
Myrtus sp.
Nepeta sp.
Ocimum sp.
Piper sp.
Rosmarinus sp.
Ruta sp.
Salvia sp.
Syzygium sp.
Tanacetum sp.
Thymus sp.
Valeriana sp.
Vitex sp.
Zanthoxylum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89195

>  <SMILES>
CC1(C)OC2(C)CCC1CC2

$$$$
C20H18O9
  cdxl220010282517572D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.5279    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -0.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
  3 16  1  0        0
  8 17  2  0        0
  7 18  2  0        0
 11 19  1  0        0
 13 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
 22 26  1  0        0
 23 27  1  0        0
 23 28  1  0        0
 27 29  1  0        0
M  END
>  <Reference Substance (en)>
Frangulin B

>  <Product number>
89196

>  <CAS number>
14101-04-3

>  <Molecular formula>
C20H18O9

>  <Molecular weight>
402.36

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89196

>  <SMILES>
CC1=CC(O)=C(C2=O)C(C(C3=C2C(O)=CC(OC4C(O)C(CO)(O)CO4)=C3)=O)=C1

$$$$
C15H18O
  cdxl220010282517572D

 17 19  0  0  1  0  0  0  0  0999 V2000
   -0.7921    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    0.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  7 11  1  0        0
  5 12  1  6        0
  6 13  1  1        0
  1 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16  2  1  0        0
 16 17  1  0        0
M  END
>  <Reference Substance (en)>
Furanoeudesma 1,3-diene

>  <Product number>
89197

>  <CAS number>
87605-93-4

>  <Molecular formula>
C15H18O

>  <Molecular weight>
214.31

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89197

>  <SMILES>
CC1=CC=C[C@]2(C)CC(OC=C3C)=C3C[C@]21[H]

$$$$
C7H6O5
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.7146    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  6 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  4  9  1  0        0
M  END
>  <Reference Substance (en)>
Gallic acid

>  <Product number>
89198

>  <CAS number>
149-91-7

>  <Molecular formula>
C7H6O5

>  <Molecular weight>
170.12

>  <Synonyms>
3,4,5-Trihydroxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Acacia sp.
Ailanthus sp.
Aleurites sp.
Alnus sp.
Arctostaphylos sp.
Bridelia sp.
Camellia sp.
Castanea sp.
Casuarina sp.
Cecropia sp.
Ceratonia sp.
Cornus sp.
Croton sp.
Cyamopsis sp.
Dionaea sp.
Embl
ica sp.
Eucalyptus sp.
Euphorbia sp.
Filipendula sp.
Flueggea sp.
Galium sp.
Geranium sp.
Haematoxylum sp.
Hamamelis sp.
Humulus sp.
Joannisea sp.
Myrtus sp.
Oenothera sp.
Ononis sp.
Persicaria sp.
Ph
yllanthus sp.
Pistacia sp.
Polygonum sp.
Potentilla sp.
Punica sp.
Putranjiva sp.
Quercus sp.
Quillaja sp.
Rheum sp.
Rhododendron sp.
Rhus sp.
Ricinus sp.
Sanguisorba sp.
Shorea sp.
Syzygium sp.
Termi
nalia sp.
Tilia sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89198

>  <SMILES>
OC1=C(O)C=C(C=C1O)C(O)=O

$$$$
C15H10O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.4930    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
M  END
>  <Reference Substance (en)>
Genistein

>  <Product number>
89199

>  <CAS number>
446-72-0

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Baichanin A; Bonistein; Genisterin; Prunetol; Sophoricol; 4',5,7-Trihydroxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Baptisia sp.
Chamaecytisus sp.
Cytisus sp.
Genista sp.
Glycine sp.
Glycyrrhiza sp.
Lupinus sp.
Ononis sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89199

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC=C1C3=CC=C(O)C=C3

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.0642    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    1.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
 25 30  1  6        0
 30 31  1  0        0
M  END
>  <Reference Substance (en)>
Genistin

>  <Product number>
89200

>  <CAS number>
529-59-9

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Genistein 7-glucoside; Genistoside; 4',5,7-Trihydroxyisoflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Chamaecytisus sp.
Glycine sp.
Glycyrrhiza sp.
Trifolium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89200

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(O)C=C4

$$$$
C17H26O4
  cdxl220010282517572D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -3.9297    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  1        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
M  END
>  <Reference Substance (en)>
6-Gingerol

>  <Product number>
89201

>  <CAS number>
23513-14-6

>  <Molecular formula>
C17H26O4

>  <Molecular weight>
294.39

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89201

>  <SMILES>
OC1=CC=C(CCC(C[C@H](CCCCC)O)=O)C=C1OC

$$$$
C19H30O4
  cdxl220010282517572D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -4.6441    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  3 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  1        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
8-Gingerol

>  <Product number>
89202

>  <CAS number>
23513-08-8

>  <Molecular formula>
C19H30O4

>  <Molecular weight>
322.45

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89202

>  <SMILES>
OC1=CC=C(CCC(C[C@H](CCCCCCC)O)=O)C=C1OC

$$$$
C21H34O4
  cdxl220010282517572D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -5.3584    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  3 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  1        0
 13 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
M  END
>  <Reference Substance (en)>
10-Gingerol

>  <Product number>
89203

>  <CAS number>
23513-15-7

>  <Molecular formula>
C21H34O4

>  <Molecular weight>
350.50

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89203

>  <SMILES>
OC1=CC=C(CCC(C[C@H](CCCCCCCCC)O)=O)C=C1OC

$$$$
C20H24O9
  cdxl220010282517572D

 31 36  0  0  1  0  0  0  0  0999 V2000
   -0.9505   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  1        0
  8  2  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
  4 18  2  0        0
 16 19  2  0        0
 14 20  1  6        0
 20 21  1  0        0
 21  6  1  0        0
 17 22  1  1        0
 12 23  1  1        0
 23 24  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 21 27  2  0        0
  1 28  1  6        0
  5 29  1  6        0
 10 30  1  6        0
  2 31  1  6        0
M  END
>  <Reference Substance (en)>
Ginkgolide A

>  <Product number>
89204

>  <CAS number>
15291-75-5

>  <Molecular formula>
C20H24O9

>  <Molecular weight>
408.41

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89204

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)C[C@H]6OC3=O)[C@@]56C2)(O)[C@@H]1C

$$$$
C20H24O10
  cdxl220010282517572D

 32 37  0  0  1  0  0  0  0  0999 V2000
   -0.9505   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  2  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
  4 18  2  0        0
 16 19  2  0        0
 14 20  1  6        0
 20 21  1  0        0
 21  6  1  0        0
 17 22  1  1        0
 12 23  1  1        0
 23 24  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 21 27  2  0        0
  1 28  1  6        0
  5 29  1  6        0
  8 30  1  6        0
  2 31  1  6        0
 10 32  1  6        0
M  END
>  <Reference Substance (en)>
Ginkgolide B

>  <Product number>
89205

>  <CAS number>
15291-77-7

>  <Molecular formula>
C20H24O10

>  <Molecular weight>
424.41

>  <Synonyms>
1-Hydroxyginkgolide A

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89205

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)C[C@H]6OC3=O)C56[C@H]2O)(O)[C@@H]1C

$$$$
C20H24O11
  cdxl220010282517572D

 33 38  0  0  1  0  0  0  0  0999 V2000
   -0.9505   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  2  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
  4 18  2  0        0
 16 19  2  0        0
 14 20  1  6        0
 20 21  1  0        0
 21  6  1  0        0
 17 22  1  1        0
 12 23  1  1        0
 23 24  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 21 27  2  0        0
  1 28  1  6        0
  5 29  1  6        0
  8 30  1  6        0
 13 31  1  6        0
  2 32  1  6        0
 10 33  1  6        0
M  END
>  <Reference Substance (en)>
Ginkgolide C

>  <Product number>
89206

>  <CAS number>
15291-76-6

>  <Molecular formula>
C20H24O11

>  <Molecular weight>
440.40

>  <Synonyms>
1,7-Dihydroxyginkgolide A

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89206

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)[C@@H](O)[C@H]6OC3=O)C56[C@H]2O)(O)[C@@H]1C

$$$$
C24H38O3
  cdxl220010282517572D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.4965   -0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  2  0        0
 25 27  1  0        0
 16 25  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 15 20  1  0        0
 17 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgolic acid C17:1

>  <Product number>
89207

>  <CAS number>
111047-30-4

>  <Molecular formula>
C24H38O3

>  <Molecular weight>
374.57

>  <Synonyms>
Ginkgolic acid II; 6-(10Z)-Heptadecenylsalicylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89207

>  <SMILES>
CCCCCC/C=C\CCCCCCCCCC1=C(C(O)=CC=C1)C(O)=O

$$$$
C54H92O23
  cdxl220010282517572D

 83 90  0  0  1  0  0  0  0  0999 V2000
   -3.4821    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    2.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    4.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    3.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    3.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    3.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    4.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    5.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    3.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487    3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    3.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828    1.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123    4.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0573   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0573   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -3.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557    0.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -2.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709   -5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -3.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
 49 48  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 53 55  1  6        0
 51 56  1  6        0
 52 57  1  1        0
 50 58  1  1        0
 55 59  1  0        0
 16 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 60  1  0        0
 65 66  1  6        0
 66 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 67  1  0        0
 60 73  1  6        0
 63 74  1  6        0
 69 75  1  6        0
 71 76  1  6        0
 70 77  1  1        0
 68 78  1  1        0
 76 79  1  0        0
 62 80  1  1        0
 64 81  1  1        0
 80 82  1  0        0
 67 83  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rb1

>  <Product number>
89208

>  <CAS number>
41753-43-9

>  <Molecular formula>
C54H92O23

>  <Molecular weight>
1109.31

>  <Synonyms>
Arasaponin E1; Gynosaponin C; Gypenoside III; Notoginsenoside Rb1; Panaxoside Rb1; Sanchinoside E1; Sanchinoside Rb1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89208

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C53H90O22
  cdxl220010282517572D

 81 88  0  0  1  0  0  0  0  0999 V2000
   -3.4821    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    2.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    4.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    3.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    3.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    4.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    5.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    3.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461    3.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    3.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    1.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7726   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7726   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -3.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    0.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   -2.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708   -5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
 49 48  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 51 55  1  6        0
 52 56  1  6        0
 50 57  1  1        0
 16 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 58  1  0        0
 63 64  1  6        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 65  1  0        0
 58 71  1  6        0
 61 72  1  6        0
 67 73  1  6        0
 69 74  1  6        0
 68 75  1  1        0
 66 76  1  1        0
 74 77  1  0        0
 60 78  1  1        0
 62 79  1  1        0
 78 80  1  0        0
 65 81  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rb2

>  <Product number>
89209

>  <CAS number>
11021-13-9

>  <Molecular formula>
C53H90O22

>  <Molecular weight>
1079.29

>  <Synonyms>
Ginsenoside C

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89209

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@@H](O)CO8)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C53H90O22
  cdxl220010282517572D

 81 88  0  0  1  0  0  0  0  0999 V2000
   -3.3743    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -0.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    2.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    1.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087    4.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    4.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    5.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    2.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    3.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    3.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    5.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    3.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6657   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6657   -3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485    0.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3802   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3802   -4.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638   -5.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -0.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357    1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -3.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    3.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418    4.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517    0.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
 49 48  1  1        0
 16 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 55 56  1  6        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 57  1  0        0
 50 63  1  6        0
 53 64  1  6        0
 59 65  1  6        0
 61 66  1  6        0
 60 67  1  1        0
 58 68  1  1        0
 66 69  1  0        0
 52 70  1  1        0
 54 71  1  1        0
 70 72  1  0        0
 57 73  1  1        0
 49 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 49  1  0        0
 76 78  1  1        0
 77 79  1  6        0
 75 80  1  6        0
 80 81  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rc

>  <Product number>
89210

>  <CAS number>
11021-14-0

>  <Molecular formula>
C53H90O22

>  <Molecular weight>
1079.29

>  <Synonyms>
Panaxoside Rc

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89210

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C48H82O18
  cdxl220010282517572D

 72 78  0  0  1  0  0  0  0  0999 V2000
   -1.9215    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    2.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    4.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    3.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    3.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    4.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    5.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    3.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830   -3.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    0.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9266   -2.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9266   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
 16 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 54 55  1  6        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 56  1  0        0
 49 62  1  6        0
 52 63  1  6        0
 58 64  1  6        0
 60 65  1  6        0
 59 66  1  1        0
 57 67  1  1        0
 65 68  1  0        0
 51 69  1  1        0
 53 70  1  1        0
 69 71  1  0        0
 56 72  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rd

>  <Product number>
89211

>  <CAS number>
52705-93-8

>  <Molecular formula>
C48H82O18

>  <Molecular weight>
947.17

>  <Synonyms>
Gypenoside VIII

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89211

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C48H82O18
  cdxl220010282517572D

 72 78  0  0  1  0  0  0  0  0999 V2000
   -2.6040    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    2.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    5.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    4.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    4.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    5.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    3.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    3.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -4.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -2.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -1.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -3.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -4.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -1.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -0.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -4.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
  7 49  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 54 56  1  6        0
 52 57  1  6        0
 51 58  1  1        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 62 65  1  6        0
 50 66  1  1        0
 53 67  1  1        0
 59 68  1  1        0
 60 69  1  1        0
 61 70  1  1        0
 63 71  1  1        0
 56 72  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside Re

>  <Product number>
89212

>  <CAS number>
52286-59-6

>  <Molecular formula>
C48H82O18

>  <Molecular weight>
947.17

>  <Synonyms>
Chikusetsusaponin IVc; Ginsenoside B2; Panaxoside Re; Sanchinoside Re

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89212

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C
@](CCC=C(C)C)(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C42H72O14
  cdxl220010282517572D

 62 67  0  0  1  0  0  0  0  0999 V2000
   -0.8909    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    2.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    2.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    5.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -2.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -4.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -2.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -3.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -3.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -4.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -1.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -4.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -4.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  0        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  6        0
  7 38  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 43 45  1  6        0
 41 46  1  6        0
 40 47  1  1        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 51 54  1  1        0
 39 55  1  1        0
 42 56  1  1        0
 48 57  1  1        0
 49 58  1  1        0
 50 59  1  6        0
 52 60  1  6        0
 45 61  1  0        0
 60 62  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rf

>  <Product number>
89213

>  <CAS number>
52286-58-5

>  <Molecular formula>
C42H72O14

>  <Molecular weight>
801.03

>  <Synonyms>
Panaxoside Rf

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89213

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])
[C@](CCC=C(C)C)(O)C)C

$$$$
C42H72O14
  cdxl220010282517572D

 61 66  0  0  1  0  0  0  0  0999 V2000
   -4.0676    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -1.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    3.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    2.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    2.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    3.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    5.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    5.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    5.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    2.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    4.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    4.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    5.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    3.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -2.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -4.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -4.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -5.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -1.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
  7 49  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 54 56  1  6        0
 52 57  1  6        0
 50 58  1  1        0
 53 59  1  1        0
 56 60  1  0        0
 51 61  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rg1

>  <Product number>
89214

>  <CAS number>
22427-39-0

>  <Molecular formula>
C42H72O14

>  <Molecular weight>
801.03

>  <Synonyms>
Ginsenoside A2; Ginsenoside g1; Panaxoside A; Panaxoside Rg1; Sanchinoside C1; Sanchinoside Rg1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89214

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@]5([H])[C@](CCC=C(C)C)(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H]
(O)[C@H]6O)C)C

$$$$
C12H22KNO10S3
  cdxl220010282517572D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -1.8735    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -0.2061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.2207    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  2  0        0
 23 26  1  0        0
  8 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  2  0        0
  7  8  1  0        0
  9  6  1  6        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 10 15  1  1        0
 11 16  1  6        0
 12 17  1  1        0
 13 18  1  6        0
 18 19  1  0        0
  1 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucoraphanin potassium salt

>  <Product number>
89215

>  <CAS number>
21414-41-5

>  <Molecular formula>
C12H22NO10S3K

>  <Molecular weight>
475.60

>  <Synonyms>
4-Methylsulfinylbutylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Raphanus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89215

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CCCCS(C)=O)=N/OS(=O)([O-])=O.[K+]

$$$$
C14H18KNO9S2
  cdxl220010282517572D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.6069    1.0344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    1.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289   -0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -1.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    1.0208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    1.4210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4724   -0.5892    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  2  0        0
 23 26  1  0        0
  6 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  5  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  6        0
 14 19  1  6        0
 13 20  1  1        0
 15 21  1  1        0
 18 22  1  0        0
 12  1  1  6        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucotropaeolin potassium salt

>  <Product number>
89216

>  <CAS number>
5115-71-9

>  <Molecular formula>
C14H18NO9S2K

>  <Molecular weight>
447.53

>  <Synonyms>
Benzylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Carica sp.
Lepidium sp.
Moringa sp.
Nasturtium sp.
Sinapis sp.
Tropaeolum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89216

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](S/C(CC2=CC=CC=C2)=N/OS(=O)([O-])=O)O[C@H](CO)[C@H]1O.[K+]

$$$$
C42H62O16
  cdxl220010282517572D

 63 69  0  0  1  0  0  0  0  0999 V2000
   -4.9731   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9731   -3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -3.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -2.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -4.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -0.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    3.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    1.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -3.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -2.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    4.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    4.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 55 56  2  0        0
 55 57  1  0        0
 58 59  2  0        0
 58 60  1  0        0
 61 62  2  0        0
 61 63  1  0        0
  1 55  1  0        0
 37 58  1  1        0
 46 61  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 12  1  0        0
 17 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
  1 23  1  1        0
  5 24  1  6        0
 11 25  1  6        0
 18 26  1  6        0
  4 27  1  6        0
 20 28  1  6        0
 19 29  1  0        0
 19 30  1  0        0
 13 31  2  0        0
  9 32  1  1        0
 12 33  1  1        0
 17 34  1  1        0
 28 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 40 41  1  6        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 39 48  1  1        0
 42 49  1  1        0
 43 50  1  1        0
 45 51  1  1        0
 35 52  1  1        0
 38 53  1  6        0
 44 54  1  6        0
M  END
>  <Reference Substance (en)>
Glycyrrhizin

>  <Product number>
89217

>  <CAS number>
1405-86-3

>  <Molecular formula>
C42H62O16

>  <Molecular weight>
822.95

>  <Synonyms>
Glycyrrhetinic acid glycoside; Glycyrrhizic acid; Glycyrrhizinic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89217

>  <SMILES>
C[C@@]1(CC[C@@](CC[C@]([C@@]2(C)[C@@]3([H])[C@]4(C)[C@@](C(C)(C)[C@@H](O[C@@]5([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)C(O)=O)C(O)=O)CC4)([H])CC2)(C)C7=CC3=O)(
C)[C@@]7([H])C1)C(O)=O

$$$$
C24H30O11
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -2.4547   -1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -2.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6225    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    2.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    2.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  4  8  1  1        0
  6  9  1  1        0
  8 10  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  0        0
 13 15  1  1        0
 11 16  1  1        0
 10 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 10  1  0        0
 10 22  1  6        0
 21 23  1  6        0
 19 24  1  6        0
 20 25  1  1        0
 18 26  1  1        0
 26 27  1  0        0
 15 28  1  0        0
 28 29  2  0        0
 28 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 32  2  0        0
M  END
>  <Reference Substance (en)>
Harpagoside

>  <Product number>
89218

>  <CAS number>
19210-12-9

>  <Molecular formula>
C24H30O11

>  <Molecular weight>
494.50

>  <Class>
Isoprenoids

>  <Occurrence>
Harpagophytum sp.
Scrophularia sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89218

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]1([C@H](O)C[C@@]2(OC(/C=C/C4=CC=CC=C4)=O)C)O

$$$$
C41H66O12
  cdxl220010282517572D

 58 64  0  0  1  0  0  0  0  0999 V2000
   -0.6904    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    3.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -0.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    0.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    1.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -1.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -2.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -0.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416   -3.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -2.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543   -0.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 56 57  2  0        0
 56 58  1  0        0
 18 56  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 17 29  1  1        0
 21 30  1  0        0
 21 31  1  0        0
  3 32  1  0        0
 32 33  1  0        0
  3 34  1  1        0
 23 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 41  1  0        0
 42 47  1  1        0
 43 48  1  1        0
 44 49  1  6        0
 45 50  1  1        0
 41 51  1  1        0
 39 52  1  1        0
 38 53  1  1        0
 35 54  1  6        0
 40 55  1  6        0
 55 41  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Hederin

>  <Product number>
89220

>  <CAS number>
27013-91-8

>  <Molecular formula>
C41H66O12

>  <Molecular weight>
750.97

>  <Synonyms>
Akebia saponin PD; Akebioside Stc; Cephalaroside C; Dipsacobioside; Glycoside L-E1; Hederoside C; Helixin; Kalopanaxsaponin A; Kizuta saponin K6; Koronaroside A; Nepalin 2; Prosapogenin CP3b; Pulsatil
la saponin A; Sapindoside A; Tauroside E

>  <Class>
Isoprenoids

>  <Occurrence>
Astrantia sp.
Hedera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89220

>  <SMILES>
[H][C@]12[C@@](CO)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)CC[C@]1(C)[C@](CC=C([C@]5([H])CC(C)(C)CC6)[C@@]7(C)CC[C@]56C(O)=O)([H])[C@@]7(C)CC2

$$$$
C59H96O26
  cdxl220010282517572D

 91100  0  0  1  0  0  0  0  0999 V2000
   -2.8287    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    2.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    2.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1660   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1660   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516    0.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8803   -0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8803   -1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    2.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    3.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385    0.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -3.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   -3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -4.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -4.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    1.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8803   -1.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   -2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -3.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -4.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088   -5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -4.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 17 29  1  1        0
 18 30  1  1        0
 21 31  1  0        0
 21 32  1  0        0
  3 33  1  0        0
 33 34  1  0        0
  3 35  1  1        0
 23 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 43 48  1  1        0
 44 49  1  1        0
 45 50  1  6        0
 46 51  1  1        0
 42 52  1  1        0
 40 53  1  1        0
 39 54  1  1        0
 36 55  1  6        0
 41 56  1  6        0
 56 42  1  0        0
 30 57  2  0        0
 30 58  1  0        0
 59 58  1  1        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 61 65  1  1        0
 65 66  1  0        0
 67 66  1  6        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 67  1  0        0
 70 73  1  1        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 78  1  0        0
 78 79  1  0        0
 79 74  1  0        0
 64 80  1  6        0
 63 81  1  1        0
 62 82  1  6        0
 68 83  1  1        0
 69 84  1  6        0
 71 85  1  6        0
 85 86  1  0        0
 75 87  1  1        0
 76 88  1  1        0
 77 89  1  6        0
 78 90  1  1        0
 74 91  1  1        0
M  END
>  <Reference Substance (en)>
Hederacoside C

>  <Product number>
89221

>  <CAS number>
14216-03-6

>  <Molecular formula>
C59H96O26

>  <Molecular weight>
1221.40

>  <Synonyms>
Akebia saponin PK; Hederasaponin C; Hederoside H1; Kalopanaxsaponin B; Kizuta saponin K12; Koronaroside B; Pericarsaponin Pk; Pulsatilla saponin F; Saponin K12; Saponin PK; Tauroside H2

>  <Class>
Isoprenoids

>  <Occurrence>
Astrantia sp.
Hedera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89221

>  <SMILES>
[H][C@]12[C@@](CO)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)CC[C@]1(C)[C@](CC=C5[C@@]6(C)CC[C@]7(C(O[C@@H]8O[C@H](CO[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@
@]%10([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O%10)[C@@H](CO)O9)[C@@H](O)[C@H](O)[C@H]8O)=O)[C@@]5([H])CC(C)(C)CC7)([H])[C@@]6(C)CC2

$$$$
C16H14O6
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5025   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
 14 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 15 20  1  0        0
M  END
>  <Reference Substance (en)>
Hesperetin

>  <Product number>
89222

>  <CAS number>
69097-99-0

>  <Molecular formula>
C16H14O6

>  <Molecular weight>
302.28

>  <Synonyms>
Eriodictyol 4'-monomethyl ether; Hesperitin; 3',5,7-Trihydroxy 4'-methoxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.
Rosmarinus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89222

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(C(O)=C3)OC)C1

$$$$
C10H18O3
  cdxl220010282517572D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.5007    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0        0
 11 13  1  0        0
  1 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
M  END
>  <Reference Substance (en)>
10-Hydroxy trans-2-decenoic acid

>  <Product number>
89223

>  <CAS number>
14113-05-4

>  <Molecular formula>
C10H18O3

>  <Molecular weight>
186.25

>  <Synonyms>
Royal jelly acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89223

>  <SMILES>
OCCCCCCC/C=C/C(O)=O

$$$$
C15H22O3
  cdxl220010282517572D

 19 20  0  0  1  0  0  0  0  0999 V2000
    1.1970   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -2.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    2.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0        0
 17 19  1  0        0
 15 17  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  2  0        0
  4  5  1  0        0
  4  9  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  3 10  1  0        0
  4 11  1  1        0
  9 12  1  6        0
  1 13  1  1        0
  6 14  1  1        0
 14 15  2  0        0
 15 16  1  0        0
M  END
>  <Reference Substance (en)>
Hydroxyvalerenic acid

>  <Product number>
89224

>  <CAS number>
1619-16-5

>  <Molecular formula>
C15H22O3

>  <Molecular weight>
250.34

>  <Synonyms>
Valerenolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89224

>  <SMILES>
CC1=C([C@H](/C=C(C)/C(O)=O)CC[C@H]2C)[C@]2([H])[C@H](O)C1

$$$$
C47H75NO4
  cdxl220010282517572D

 52 54  0  0  1  0  0  0  0  0999 V2000
   -2.7850    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170    1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -0.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    0.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  8  9  1  0        0
  4 10  2  0        0
  3 11  1  0        0
  2 12  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
  5 18  1  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 20 22  1  0        0
  7 23  1  1        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 25 27  1  0        0
  8 28  1  1        0
  5 29  1  1        0
 29 30  2  0        0
  1 29  1  1        0
  9 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 33 35  1  0        0
 11 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 37 39  1  0        0
 40 41  1  0        0
 40 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 41  1  0        0
 41 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 47 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 48  1  0        0
M  END
>  <Reference Substance (en)>
Hyperforin (stable Dicyclohexylammonium salt)

>  <Product number>
89225

>  <CAS number>
238074-03-8

>  <Molecular formula>
C35H52O4 × C12H23N

>  <Molecular weight>
718.12

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89225

>  <SMILES>
O=C1C(CC=C(C)C)=C(O)[C@]2(C(C(C)C)=O)[C@@](CCC=C(C)C)(C)[C@@H](CC=C(C)C)C[C@]1(C2=O)CC=C(C)C.C3(NC4CCCCC4)CCCCC3

$$$$
C30H16O8
  cdxl220010282517572D

 38 45  0  0  0  0  0  0  0  0999 V2000
   -2.1492    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    2.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -2.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    0.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  7  1  0        0
  4  3  2  0        0
  3  1  1  0        0
  4  6  1  0        0
  4  5  1  0        0
 11  5  1  0        0
  8  6  1  0        0
  6  7  2  0        0
  7 25  1  0        0
  8  9  2  0        0
  8 12  1  0        0
 17 13  1  0        0
  9 24  1  0        0
  9 18  1  0        0
 23 10  1  0        0
 10 19  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  3 29  1  0        0
  5 30  2  0        0
 16 31  1  0        0
 14 32  1  0        0
 22 33  1  0        0
 10 34  2  0        0
 20 35  1  0        0
 28 36  1  0        0
 26 37  1  0        0
  2 38  1  0        0
M  END
>  <Reference Substance (en)>
Hypericin

>  <Product number>
89226

>  <CAS number>
548-04-9

>  <Molecular formula>
C30H16O8

>  <Molecular weight>
504.45

>  <Class>
Quinones

>  <Occurrence>
Harungana sp.
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89226

>  <SMILES>
OC1=C(C(C2=C3C(C4=C5C6=C(O)C=C4C)=C(C)C=C2O)=O)C(C3=C5C7=C8C6=O)=C(C7=C(O)C=C8O)C(O)=C1

$$$$
C21H20O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.5062    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    1.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -3.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -3.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
  8 21  1  0        0
 22 21  1  6        0
 13 23  1  0        0
 22 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 22  1  0        0
 27 29  1  6        0
 26 30  1  6        0
 25 31  1  6        0
 24 32  1  1        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Hyperoside

>  <Product number>
89227

>  <CAS number>
482-36-0

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
Hyperin; 3,3',4',5,7-Pentahydroxyflavone 3-galactoside; Quercetin 3-galactoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Aegopodium sp.
Ailanthus sp.
Alnus sp.
Arbutus sp.
Arctostaphylos sp.
Asarum sp.
Asparagus sp.
Betula sp.
Calendula sp.
Calluna sp.
Canarium sp.
Casuarina sp.
Chimaphila sp.
Cichorium sp.
C
ornus sp.
Croton sp.
Crataegus sp.
Epilobium sp.
Eucalyptus sp.
Euphorbia sp.
Fagopyrum sp.
Filipendula sp.
Geranium sp.
Glechoma sp.
Harungana sp.
Heterotheca sp.
Hypericum sp.
Illicium sp.
Juglans s
p.
Kalmia sp.
Leonurus sp.
Lysimachia sp.
Malus sp.
Mentzelia sp.
Menyanthes sp.
Ononis sp.
Passiflora sp.
Persicaria sp.
Platanus sp.
Polygonum sp.
Quercus sp.
Ricinus sp.
Rosa sp.
Salix sp.
Sambucus
 sp.
Selenicereus sp.
Solidago sp.
Spigelia sp.
Syzygium sp.
Tecoma sp.
Tilia sp.
Uncaria sp.
Vaccinium sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89227

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C15H20O2
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -2.4717    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 11  1  0        0
 10  8  1  0        0
  3  9  2  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
  5 15  1  1        0
 10 16  1  6        0
 11 17  1  6        0
 12 18  2  0        0
 13 19  2  0        0
  6 20  1  6        0
M  END
>  <Reference Substance (en)>
Isoalantolactone

>  <Product number>
89228

>  <CAS number>
470-17-7

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Isohelenin

>  <Class>
Isoprenoids

>  <Occurrence>
Inula sp.
Saussurea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89228

>  <SMILES>
C=C1CCC[C@@]2(C)[C@@]1([H])C[C@@](C(C(O3)=O)=C)([H])[C@@]3([H])C2

$$$$
C11H10O5
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4328    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
 15 16  1  0        0
  4 13  1  0        0
  2 15  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
  7 11  2  0        0
  1 12  1  0        0
M  END
>  <Reference Substance (en)>
Isofraxidin

>  <Product number>
89229

>  <CAS number>
486-21-5

>  <Molecular formula>
C11H10O5

>  <Molecular weight>
222.20

>  <Synonyms>
6,8-Dimethoxyumbelliferone; 7-Hydroxy 6,8-dimethoxycoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.
Eleutherococcus sp.
Fraxinus sp.
Silybum sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89229

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O)C(OC)=C2O1

$$$$
C21H20O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.8790    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    1.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -2.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 27 29  1  6        0
 25 30  1  6        0
 24 31  1  1        0
 26 32  1  1        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin 3-glucoside

>  <Product number>
89230

>  <CAS number>
482-35-9

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
Contigoside B; 3-Glucosylquercetin; Hirsutrin; Isoquercetin; Isoquercetrin; Isoquercitrin; 3,3',4',5,7-Pentahydroxyflavone 3-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Adiantum sp.
Aegopodium sp.
Aesculus sp.
Ailanthus sp.
Alkanna sp.
Allium sp.
Anchusa sp.
Angelica sp.
Apium sp.
Arctium sp.
Arctostaphylos sp.
Arnica sp.
Asarum sp.
Asclepias sp. 
Aspalath
us sp.
Asparagus sp.
Asplenium sp.
Astrantia sp.
Baptisia sp.
Bridelia sp.
Bupleurum sp.
Calendula sp.
Carum sp.
Castanea sp.
Casuarina sp.
Chenopodium sp.
Cichorium sp.
Cicuta sp.
Corchorus sp.
Coria
ndrum sp.
Cornus sp.
Cucurbita sp.
Cydonia sp.
Cytisus sp.
Daphne sp.
Dictamnus sp.
Dionaea sp.
Epilobium sp.
Erica sp.
Equisetum sp.
Eryngium sp.
Eucalyptus sp.
Euphorbia sp.
Euphrasia sp.
Fagus sp.

Fallopia sp.
Foeniculum sp.
Fumaria sp.
Galium sp.
Geranium sp.
Ginkgo sp.
Glechoma sp.
Glycyrrhiza sp.
Gossypium sp.
Hamamelis sp.
Hedera sp.
Hepatica sp.
Helianthus sp.
Heterotheca sp.
Humulus sp.
H
ypericum sp.
Ilex sp.
Illicium sp.
Inula sp.
Juglans sp.
Juniperus sp.
Lactuca sp.
Lamium sp.
Larrea sp.
Laurus sp.
Leonurus sp.
Liquidambar sp.
Liriodendron sp.
Lycium sp.
Lycopus sp.
Malus sp.
Melis
sa sp.
Menyanthes sp.
Meum sp.
Morus sp.
Oenothera sp.
Orchis sp.
Papaver sp.
Persicaria sp.
Petasites sp.
Phyllanthus sp.
Phytolacca sp.
Pimpinella sp.
Pinus sp.
Platanus sp.
Primula sp.
Punica sp.
Q
uercus sp.
Rhamnus sp.
Rheum sp.
Rhus sp.
Ribes sp.
Ricinus sp.
Rosa sp.
Ruscus sp.
Sambucus sp.
Sanguisorba sp.
Sanicula sp.
Sapium sp.
Senecio sp.
Serenoa sp.
Solidago sp.
Stevia sp.
Syzygium sp.
Ta
bebuia sp.
Tilia sp.
Trigonella sp.
Urginea sp.
Urtica sp.
Vaccinium sp.
Vincetoxicum sp.
Vitis sp.
Wikstroemia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89230

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C25H22O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -3.9542   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    2.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  1 34  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 17  1  0        0
 16 14  1  0        0
 14 15  2  0        0
 15 12  1  0        0
 16 17  2  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 22 23  2  0        0
 23  1  1  0        0
  1 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 22  1  0        0
 20 22  1  4        0
  2 27  1  0        0
  4 28  1  0        0
  9 29  1  1        0
 19 30  1  4        0
 30 31  1  0        0
 24 32  1  0        0
  8 33  2  0        0
 10 12  1  6        0
M  END
>  <Reference Substance (en)>
Isosilybin (A + B mixture)

>  <Product number>
89231

>  <CAS number>
72581-71-6

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Isosilybinin

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89231

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(OC(CO)C(C3=CC(OC)=C(O)C=C3)O4)=C4C=C2)O5)=O)C5=C1

$$$$
C30H38O14
  cdxl220010282517572D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -2.7493    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    2.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6093    2.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -1.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157    0.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -2.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -2.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  2  1  0        0
  5  8  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  6        0
 15 16  1  0        0
 12 17  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 11 29  1  1        0
 10 30  1  6        0
  9 31  1  1        0
 26 32  1  0        0
 27 33  1  0        0
 16  1  1  0        0
  6 34  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 40 41  1  6        0
 35 42  1  1        0
 36 43  1  6        0
 37 44  1  6        0
 38 30  1  0        0
 38 45  1  6        0
M  END
>  <Reference Substance (en)>
Isoverbascoside

>  <Product number>
89232

>  <CAS number>
61303-13-7

>  <Molecular formula>
C29H36O15

>  <Molecular weight>
624.60

>  <Synonyms>
Isoacteoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Harpagophytum sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89232

>  <SMILES>
OC(C(O)=C1)=CC=C1CCO[C@H]2[C@H](O)[C@@H](O[C@@]3([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)C3)[C@H](O)[C@@H](COC(/C=C/C4=CC=C(O)C(O)=C4)=O)O2

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -1.4263    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -1.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -1.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    2.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -1.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -2.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  2  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 27 31  1  0        0
M  END
>  <Reference Substance (en)>
Isovitexin

>  <Product number>
89233

>  <CAS number>
38953-85-4

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
6-C-Glucosylapigenin; Homovitexin; Saponaretin; 4',5,7-Trihydroxyflavone 6-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Aquilegia sp.
Arum sp.
Astrantia sp.
Avena sp.
Cannabis sp.
Capsicum sp.
Citrus sp.
Fagopyrum sp.
Gentiana sp.
Glycyrrhiza sp.
Helenium sp.
Hevea sp.
Jatropha sp.
Lemna sp.
Linum sp.
Lythru
m sp.
Passiflora sp.
Pimpinella sp.
Polygonum sp.
Swertia sp.
Tamarindus sp.
Trigonella sp.
Viola sp.
Vitex sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89233

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C21H22O5
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.0715    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678   -2.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -2.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
 15 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 12  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  8  2  0        0
  7 16  2  0        0
 16 13  1  0        0
  9 17  2  0        0
 11  1  1  0        0
  4 18  1  0        0
 13 19  1  0        0
 16 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Isoxanthohumol

>  <Product number>
89234

>  <CAS number>
521-48-2

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Synonyms>
4',7-Dihydroxy 5-methoxy 8-prenylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89234

>  <SMILES>
O=C(CC(C1=CC=C(O)C=C1)O2)C(C2=C(CC=C(C)C)C(O)=C3)=C3OC

$$$$
C15H10O6
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5020    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  0        0
 14 20  1  0        0
  7 21  2  0        0
M  END
>  <Reference Substance (en)>
Kaempferol

>  <Product number>
89235

>  <CAS number>
520-18-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
3'-Deoxyquercetin; Kampcetin; Nimbecetin; Pelargidenolon; Pelarginedon; Populnetin; Rhamnolutein; Robigenin; Swartziol; 3,4',5,7-Tetrahydroxyflavone; Trifolitin; 4',5,7-Trihydroxyflavonol

>  <Class>
Flavonoids

>  <Occurrence>
Acer sp.
Aesculus sp.
Ailanthus sp.
Akebia sp.
Allium sp.
Althaea sp.
Anagallis sp.
Anchusa sp.
Anthemis sp.
Baptisia sp.
Bupleurum sp.
Callitris sp.
Calluna sp.
Cassia sp.
Casuarina sp.
Centaurea sp.

Centella sp.
Cerbera sp.
Chaerophyllum sp.
Chamaemelum sp.
Chenopodium sp.
Cicuta sp.
Cimicifuga sp.
Cinnamomum sp.
Cochlospermum sp.
Coriandrum sp.
Cornus sp.
Crataegus sp.
Drimys sp.
Drosera sp.
Ec
hinacea sp.
Epilobium sp.
Eucalyptus sp.
Euphorbia sp.
Foeniculum sp.
Galium sp.
Genista sp.
Geranium sp.
Ginkgo sp.
Glycyrrhiza sp.
Gossypium sp.
Haematoxylum sp.
Hamamelis sp.
Hippophae sp.
Hydrophy
llum sp.
Hypericum sp.
Ilex sp.
Inula sp.
Juniperus sp.
Kadsura sp.
Kaempferia sp.
Larix sp.
Larrea sp.
Lycium sp.
Melaleuca sp.
Menyanthes sp.
Meum sp.
Moringa sp.
Myristica sp.
Olea sp.
Ononis sp.
O
rchis sp.
Paeonia sp.
Persicaria sp.
Phyllanthus sp.
Picea sp.
Pimpinella sp.
Pinus sp.
Pistacia sp.
Platanus sp.
Potentilla sp.
Primula sp.
Pulsatilla sp.
Rhamnus sp.
Rhus sp.
Ribes sp.
Rosa sp.
Samb
ucus sp.
Schinus sp.
Smilax sp.
Solidago sp.
Syzygium sp.
Terminalia sp.
Thuja sp.
Tilia sp.
Trifolium sp.
Tussilago sp.
Verbascum sp.
Vincetoxicum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89235

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC=C(O)C=C2)O3)=O)C3=C1

$$$$
C33H40O20
  cdxl220010282517572D

 53 58  0  0  1  0  0  0  0  0999 V2000
    1.1638   -0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    1.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -3.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    3.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  2 18  1  0        0
  4 19  1  0        0
 15 20  1  0        0
  8 21  2  0        0
  1  9  1  0        0
 22 20  1  1        0
 23 18  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 24 29  1  1        0
 25 30  1  1        0
 27 31  1  1        0
 26 32  1  6        0
 22 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 22  1  0        0
 38  1  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 41 44  1  1        0
 39 45  1  1        0
 40 46  1  6        0
 42 47  1  6        0
 34 48  1  1        0
 35 49  1  6        0
 47 50  1  0        0
 48 51  1  0        0
 36 52  1  1        0
 37 53  1  6        0
M  END
>  <Reference Substance (en)>
Kaempferol 3,4'-diglucoside 7-rhamnoside

>  <Product number>
89236

>  <CAS number>
1131009-93-2

>  <Molecular formula>
C33H40O20

>  <Molecular weight>
756.67

>  <Class>
Flavonoids

>  <Occurrence>
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89236

>  <SMILES>
OC1=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)O5)=O)C5=CC(O[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)=C1

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
    1.1640    0.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    3.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -2.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -3.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  2 18  1  0        0
  4 19  1  0        0
 15 20  1  0        0
  8 21  2  0        0
  1  9  1  0        0
  1 22  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Kaempferol 3-glucoside

>  <Product number>
89237

>  <CAS number>
480-10-4

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Astragalin; 3-Glucosylkaempferol; 3,4',5,7-Tetrahydroxyflavone 3-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Adiantum sp.
Aesculus sp.
Allium sp.
Alkanna sp.
Arctium sp.
Asplenium sp.
Castanea sp.
Cichorium sp.
Cornus sp.
Cucurbita sp.
Cyamopsis sp.
Dionaea sp.
Equisetum sp.
Eriodictyon sp.
Eryngium sp.
Euph
orbia sp.
Geranium sp.
Ginkgo sp.
Glycyrrhiza sp.
Gossypium sp.
Hamamelis sp.
Humulus sp.
Illicium sp.
Lamium sp.
Larix sp.
Laurus sp.
Liquidambar sp.
Liriodendron sp.
Menyanthes sp.
Oenothera sp.
Orc
his sp.
Paeonia sp.
Phyllanthus sp.
Phytolacca sp.
Platanus sp.
Primula sp.
Rhamnus sp.
Ribes sp.
Rosa sp.
Sambucus sp.
Sanguisorba sp.
Senecio sp.
Serenoa sp.
Solidago sp.
Syzygium sp.
Tilia sp.
Trig
onella sp.
Urtica sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89237

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C3=CC=C(O)C=C3)O4)=O)C4=C1

$$$$
C13H12O8
  cdxl220010282517572D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.2106    0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0        0
 16 18  1  0        0
 19 20  2  0        0
 19 21  1  0        0
 12 16  1  0        0
 11 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  3 13  1  0        0
  2 14  1  0        0
  9 15  2  0        0
M  END
>  <Reference Substance (en)>
Caffeoylmalic acid

>  <Product number>
89238

>  <CAS number>
39015-77-5

>  <Molecular formula>
C13H12O8

>  <Molecular weight>
296.23

>  <Class>
Phenylpropanes

>  <Occurrence>
Chelidonium sp.
Cichorium sp.
Urtica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89238

>  <SMILES>
OC1=CC(/C=C/C(OC(CC(O)=O)C(O)=O)=O)=CC=C1O

$$$$
C14H14O3
  cdxl220010282517572D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.6761    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    1.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
  2 16  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
M  END
>  <Reference Substance (en)>
(+/-)-Kavain

>  <Product number>
89239

>  <CAS number>
3155-48-4

>  <Molecular formula>
C14H14O3

>  <Molecular weight>
230.26

>  <Synonyms>
D,L-Kavain

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89239

>  <SMILES>
O=C1C=C(CC(/C=C/C2=CC=CC=C2)O1)OC

$$$$
C22H36O3
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.3480    0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    1.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -0.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  3 12  1  1        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
  7 16  1  0        0
  7 17  1  0        0
  5 18  1  6        0
  4 19  1  6        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 21 24  1  1        0
 21 25  1  6        0
  6 26  1  1        0
M  END
>  <Reference Substance (en)>
Larixyl acetate

>  <Product number>
89240

>  <CAS number>
4608-49-5

>  <Molecular formula>
C22H36O3

>  <Molecular weight>
348.53

>  <Class>
Isoprenoids

>  <Occurrence>
Larix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89240

>  <SMILES>
C=C1C[C@H](OC(C)=O)[C@](C(C)(C)CCC2)([H])[C@@]2(C)[C@H]1CC[C@](C)(O)C=C

$$$$
C27H34O16
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -3.5625   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -1.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -0.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -2.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    1.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112    0.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112    2.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 15 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  6 16  1  0        0
  9 17  2  0        0
 14 18  1  0        0
 11 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 22 26  1  1        0
 20 27  1  1        0
 21 28  1  6        0
 23 29  1  6        0
 27 30  1  0        0
 24 18  1  1        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  1        0
 31 38  1  1        0
 32 39  1  6        0
 34 40  1  6        0
 38 41  1  0        0
 35 16  1  1        0
M  END
>  <Reference Substance (en)>
Leiocarposide

>  <Product number>
89241

>  <CAS number>
71953-77-0

>  <Molecular formula>
C27H34O16

>  <Molecular weight>
614.56

>  <Class>
Organic acids & Esters

>  <Occurrence>
Solidago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89241

>  <SMILES>
O=C(C1=C(O)C=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1OC)OCC3=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=CC=C3

$$$$
C12H14O2
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.3168    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  1  2  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  7 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Z-Ligustilide

>  <Product number>
89242

>  <CAS number>
81944-09-4

>  <Molecular formula>
C12H14O2

>  <Molecular weight>
190.24

>  <Synonyms>
cis-Ligustilide

>  <Class>
Organic acids & Esters

>  <Occurrence>
Anethum sp.
Angelica sp.
Apium sp.
Levisticum sp.
Meum sp.
Petroselinum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89242

>  <SMILES>
O=C1O/C(C2=C1C=CCC2)=C\CCC

$$$$
C12H20O2
  cdxl220010282517572D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.5006    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  3  5  1  0        0
  3  6  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
  5 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
Linalyl acetate

>  <Product number>
89243

>  <CAS number>
115-95-7

>  <Molecular formula>
C12H20O2

>  <Molecular weight>
196.29

>  <Synonyms>
Bergamol; Linalool acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Amomum sp.
Citrus sp.
Dendranthema sp.
Lavandula sp.
Ruta sp.
Salvia sp.
Tanacetum sp.
Thymus sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89243

>  <SMILES>
C=CC(OC(C)=O)(C)CCC=C(C)C

$$$$
C15H10O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8543    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 14 17  1  0        0
 13 18  1  0        0
 18 19  1  0        0
 12 20  1  0        0
M  END
>  <Reference Substance (en)>
Lucidin

>  <Product number>
89244

>  <CAS number>
478-08-0

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
1,3-Dihydroxy 2-(hydroxymethyl)anthraquinone; Henine

>  <Class>
Quinones

>  <Occurrence>
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89244

>  <SMILES>
O=C(C1=C2C=C(O)C(CO)=C1O)C3=CC=CC=C3C2=O

$$$$
C15H10O6
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5020    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
M  END
>  <Reference Substance (en)>
Luteolin

>  <Product number>
89245

>  <CAS number>
491-70-3

>  <Molecular formula>
C15H10O6

>  <Molecular weight>
286.24

>  <Synonyms>
Cyanidenon; Digitoflavone; Luteolol; 3',4',5,7-Tetrahydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achillea sp.
Achyrocline sp.
Anagallis sp.
Antennaria sp.
Asphodelus sp.
Baptisia sp.
Chaerophyllum sp.
Chamaemelum sp.
Chamomilla sp.
Cirsium sp.
Crataegus sp.
Cuminum sp.
Cymbopogon sp.
Cynara sp.
D
aphne sp.
Dendranthema sp.
Drimys sp.
Eclipta sp.
Equisetum sp.
Eriodictyon sp.
Euphrasia sp.
Galium sp.
Genista sp.
Ginkgo sp.
Hydnocarpus sp.
Hypericum sp.
Ilex sp.
Inula sp.
Lavandula sp.
Leucanthe
mum sp.
Linum sp.
Lippia sp.
Lycopodium sp.
Marchantia sp.
Mentha sp.
Meum sp.
Olea sp.
Ononis sp.
Perilla sp.
Persicaria sp.
Pimpinella sp.
Pinguicula sp.
Polygonum sp.
Rehmannia sp.
Reseda sp.
Rosma
rinus sp.
Salix sp.
Salvia sp.
Tanacetum sp.
Tecoma sp.
Teucrium sp.
Thymus sp.
Trifolium sp.
Trigonella sp.
Verbascum sp.
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89245

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C27H26O18
  cdxl220010282517572D

 45 49  0  0  1  0  0  0  0  0999 V2000
   -2.4998   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -0.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    2.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  2  0        0
 40 42  1  0        0
 43 44  2  0        0
 43 45  1  0        0
 26 40  1  6        0
 35 43  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 25 30  1  1        0
 22 17  1  6        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  6        0
 32 38  1  1        0
 34 39  1  1        0
 31 21  1  6        0
M  END
>  <Reference Substance (en)>
Luteolin 3',7-di-O-glucuronide

>  <Product number>
89246

>  <CAS number>
53965-08-5

>  <Molecular formula>
C27H26O18

>  <Molecular weight>
638.49

>  <Synonyms>
3',4',5,7-Tetrahydroxyflavone 3',7-diglucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Marchantia sp.
Plantago sp.
Satureja sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89246

>  <SMILES>
OC1=C(C(C=C(C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)=C(O)C=C2)O4)=O)C4=CC(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@H](O5)C(O)=O)=C1

$$$$
C24H26O6
  cdxl220010282517572D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.7740   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 12 29  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
 13 16  1  0        0
 11 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 19 21  1  0        0
  3 22  1  0        0
  1 23  1  0        0
  2 24  1  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 26 28  1  0        0
M  END
>  <Reference Substance (en)>
Mangostin

>  <Product number>
89247

>  <CAS number>
6147-11-1

>  <Molecular formula>
C24H26O6

>  <Molecular weight>
410.47

>  <Synonyms>
alpha-Mangostin

>  <Class>
Phenylpropanes

>  <Occurrence>
Garcinia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89247

>  <SMILES>
O=C1C2=C(O)C(CC=C(C)C)=C(O)C=C2OC3=C1C(CC=C(C)C)=C(C(O)=C3)OC

$$$$
C15H14O5
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
   -3.0937   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -1.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  2 19  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  1  1        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  2  0        0
 12 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Methysticin

>  <Product number>
89250

>  <CAS number>
495-85-2

>  <Molecular formula>
C15H14O5

>  <Molecular weight>
274.27

>  <Synonyms>
Kavahin; Kavatin

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89250

>  <SMILES>
O=C1C=C(C[C@H](/C=C/C2=CC=C(OCO3)C3=C2)O1)OC

$$$$
C16H23NO6
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
    1.3691   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -1.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  1        0
 11 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 13 15  1  0        0
 15 16  1  0        0
 14 17  1  0        0
 17 18  1  0        0
 16  6  1  0        0
 18  5  1  0        0
 17 19  2  0        0
 14 20  1  1        0
 12 21  1  1        0
 12 22  1  6        0
 11 23  1  1        0
 11 24  1  6        0
 13 25  2  0        0
M  END
>  <Reference Substance (en)>
Monocrotaline

>  <Product number>
89251

>  <CAS number>
315-22-0

>  <Molecular formula>
C16H23NO6

>  <Molecular weight>
325.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89251

>  <SMILES>
[H][C@]1(C(COC([C@](C)(O)[C@](C)(O)[C@@H](C)C(O2)=O)=O)=CC3)N3CC[C@]12[H]

$$$$
C15H10O8
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.5060   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
 13 19  1  0        0
 15 20  1  0        0
  8 21  1  0        0
  3 22  1  0        0
  1 23  1  0        0
M  END
>  <Reference Substance (en)>
Myricetin

>  <Product number>
89252

>  <CAS number>
529-44-2

>  <Molecular formula>
C15H10O8

>  <Molecular weight>
318.24

>  <Synonyms>
Cannabiscetin; 3,3',4',5,5',7-Hexahydroxyflavone; Myricetol

>  <Class>
Flavonoids

>  <Occurrence>
Althaea sp.
Arctostaphylos sp.
Calluna sp.
Castanea sp.
Ceratonia sp.
Cochlospermum sp.
Drosera sp.
Epilobium sp.
Erica sp.
Eucalyptus sp.
Eugenia sp.
Euphorbia sp.
Fagus sp.
Galium sp.
Geranium sp.
H
aematoxylum sp.
Hamamelis sp.
Hydrophyllum sp.
Hypericum sp.
Kadsura sp.
Liquidambar sp.
Lysimachia sp.
Melaleuca sp.
Myrtus sp.
Picea sp.
Pinus sp.
Pistacia sp.
Platanus sp.
Potentilla sp.
Primula sp
.
Rhododendron sp.
Rhus sp.
Ribes sp.
Schinus sp.
Syzygium sp.
Thuja sp.
Vaccinium sp.
Vincetoxicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89252

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)=C1O

$$$$
C27H40O4
  cdxl220010282517572D

 36 41  0  0  1  0  0  0  0  0999 V2000
    2.1001    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -2.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  2  0        0
 10 35  1  1        0
 11 36  1  1        0
M  END
>  <Reference Substance (en)>
Neoruscogenin

>  <Product number>
89253

>  <CAS number>
17676-33-4

>  <Molecular formula>
C27H40O4

>  <Molecular weight>
428.61

>  <Synonyms>
25(27)-Dehydroruscogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Ruscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89253

>  <SMILES>
O[C@H](C1)C[C@@H](O)[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@@]5(OC6)CCC6=C

$$$$
C17H27NO3
  cdxl220010282517572D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9250    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
  9 16  2  0        0
  2 17  1  0        0
 15 18  1  0        0
 15 19  1  0        0
M  END
>  <Reference Substance (en)>
Nordihydrocapsaicin

>  <Product number>
89254

>  <CAS number>
28789-35-7

>  <Molecular formula>
C17H27NO3

>  <Molecular weight>
293.41

>  <Synonyms>
7-Methyl N-vanillyloctanamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89254

>  <SMILES>
O=C(CCCCCC(C)C)NCC1=CC=C(O)C(OC)=C1

$$$$
C15H20O3
  cdxl220010282517572D

 20 22  0  0  1  0  0  0  0  0999 V2000
    0.3323   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  2  1  0        0
 14  1  1  0        0
  1  4  1  0        0
  3  2  1  0        0
  3  8  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  5  9  1  0        0
 14 10  1  6        0
 15 11  1  1        0
  3 12  1  0        0
  2 13  1  1        0
  3 13  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 14  1  0        0
 17 19  2  0        0
 18 20  2  0        0
M  END
>  <Reference Substance (en)>
Parthenolide

>  <Product number>
89255

>  <CAS number>
20554-84-1

>  <Molecular formula>
C15H20O3

>  <Molecular weight>
248.32

>  <Class>
Isoprenoids

>  <Occurrence>
Magnolia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89255

>  <SMILES>
C/C(CC[C@]12[H])=C/CC[C@]3(C)[C@H](O3)[C@]1(OC(C2=C)=O)[H]

$$$$
C16H26O7
  cdxl220010282517572D

 25 26  0  0  1  0  0  0  0  0999 V2000
    1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  1  7  1  0        0
  6  8  1  6        0
  5  9  1  1        0
  4 10  1  6        0
  3 11  1  1        0
 11 12  1  0        0
 13  7  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 13  1  0        0
 15 19  1  0        0
 15 20  1  0        0
 16 21  1  0        0
 21 22  2  0        0
 17 23  1  0        0
  1 24  1  6        0
 21 25  1  0        0
M  END
>  <Reference Substance (en)>
Picrocrocin

>  <Product number>
89256

>  <CAS number>
138-55-6

>  <Molecular formula>
C16H26O7

>  <Molecular weight>
330.37

>  <Synonyms>
Saffron-bitter

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Crocus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89256

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]2CC(C)(C)C(C=O)=C(C)C2

$$$$
C10H16
  cdxl220010282517572D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.7107    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495    1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  7  6  1  0        0
  3  8  1  0        0
  1  9  1  0        0
  1 10  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Pinene

>  <Product number>
89257

>  <CAS number>
80-56-8

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Synonyms>
Acintene A; 2-Pinene; Sylvapine A

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Agathis sp.
Agathosma sp.
Amomum sp.
Angelica sp.
Asarum sp.
Boswellia sp.
Cannabis sp.
Chrysanthemum sp.
Cinnamomum sp.
Collinsonia sp.
Commiphora sp.
Dendranthema sp.
Dictamnus sp.
Echinac
ea sp.
Erythroxylum sp.
Eucalyptus sp.
Ferula sp.
Foeniculum sp.
Juniperus sp.
Larix sp.
Larrea sp.
Laurus sp.
Magnolia sp.
Melaleuca sp.
Myristica sp.
Myrtus sp.
Picea sp.
Pinus sp.
Pistacia sp.
Rhod
odendron sp.
Rudbeckia sp.
Salvia sp.
Syzygium sp.
Tanacetum sp.
Tetraclinis sp.
Thuja sp.
Thymus sp.
Valeriana sp.
Vitex sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89257

>  <SMILES>
CC1=CCC2C(C)(C)C1C2

$$$$
C54H88O23
  cdxl220010282517572D

 84 93  0  0  1  0  0  0  0  0999 V2000
    1.3131    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9355    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151    0.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    1.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    1.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3505   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3505   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355   -2.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -0.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064    2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -1.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0650   -2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -0.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -2.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 82 83  2  0        0
 82 84  1  0        0
 39 82  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 22  1  0        0
 21 11  1  0        0
 11 12  1  0        0
 10 13  1  1        0
  5 14  1  1        0
  2 15  1  1        0
  3 16  1  0        0
  3 17  1  0        0
  6 18  1  6        0
 22 19  1  6        0
  9 20  1  6        0
 21 22  1  0        0
 21 25  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 26  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  1  0        0
 29 32  1  0        0
 24 33  1  6        0
 25 34  1  1        0
 21 35  1  1        0
 35 36  1  0        0
 36 26  1  1        0
 15 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 41 43  1  1        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 49 50  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 51  1  0        0
 42 57  1  6        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 58  1  0        0
 37 64  1  6        0
 40 65  1  6        0
 46 66  1  1        0
 66 67  1  0        0
 47 68  1  1        0
 48 69  1  1        0
 44 70  1  6        0
 52 71  1  1        0
 53 72  1  1        0
 54 73  1  6        0
 55 74  1  1        0
 59 75  1  1        0
 62 76  1  6        0
 76 77  1  0        0
 61 78  1  1        0
 60 79  1  6        0
 51 80  1  1        0
 58 81  1  1        0
M  END
>  <Reference Substance (en)>
Primulic acid I

>  <Product number>
89259

>  <CAS number>
65312-86-9

>  <Molecular formula>
C54H88O23

>  <Molecular weight>
1105.28

>  <Synonyms>
Primulasaponin I; Saponin PS 4

>  <Class>
Isoprenoids

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89259

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@@H]([C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@H]4O[C@@]7([H])[C@H](O)[C@@H](O)[C@H]
(O)[C@@H](CO)O7)C(O)=O)CC[C@]3(C)[C@@]1([H])CC[C@@]8(OC9)[C@]2(C[C@@H](O)[C@@]%109[C@@]8([H])CC(C)(C)CC%10)C

$$$$
C59H96O27
  cdxl220010282517572D

 94104  0  0  1  0  0  0  0  0999 V2000
    1.3127    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -0.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630    3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511    3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    0.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865    3.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   -2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197   -2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    2.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -1.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0630   -2.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -4.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -1.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -2.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -3.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -4.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -3.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -1.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    2.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 92 93  2  0        0
 92 94  1  0        0
 39 92  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 22  1  0        0
 21 11  1  0        0
 11 12  1  0        0
 10 13  1  1        0
  5 14  1  1        0
  2 15  1  1        0
  3 16  1  0        0
  3 17  1  0        0
  6 18  1  6        0
 22 19  1  6        0
  9 20  1  6        0
 21 22  1  0        0
 21 25  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 26  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  1  0        0
 29 32  1  0        0
 24 33  1  6        0
 25 34  1  1        0
 21 35  1  1        0
 35 36  1  0        0
 36 26  1  1        0
 15 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 41 43  1  1        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 49 50  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 51  1  0        0
 42 57  1  6        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 58  1  0        0
 37 64  1  6        0
 40 65  1  6        0
 46 66  1  1        0
 66 67  1  0        0
 47 68  1  1        0
 48 69  1  1        0
 44 70  1  6        0
 52 71  1  1        0
 53 72  1  1        0
 54 73  1  6        0
 55 74  1  1        0
 59 75  1  6        0
 62 76  1  1        0
 76 77  1  0        0
 61 78  1  6        0
 60 79  1  1        0
 51 80  1  1        0
 58 81  1  6        0
 78 82  1  0        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 86  1  0        0
 86 87  1  0        0
 87 82  1  0        0
 82 88  1  1        0
 83 89  1  1        0
 84 90  1  6        0
 85 91  1  1        0
M  END
>  <Reference Substance (en)>
Primulic acid II

>  <Product number>
89260

>  <CAS number>
208599-88-6

>  <Molecular formula>
C59H96O27

>  <Molecular weight>
1237.40

>  <Synonyms>
Primulasaponin II

>  <Class>
Isoprenoids

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89260

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@@H]([C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@H]4O[C@@]7([H])[C@H](O)[C@@H](O)[C@H]
(O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)CO8)[C@@H](CO)O7)C(O)=O)CC[C@]3(C)[C@@]1([H])CC[C@@]9(OC%10)[C@]2(C[C@@H](O)[C@@]%11%10[C@@]9([H])CC(C)(C)CC%11)C

$$$$
C30H16O9
  cdxl220010282517572D

 39 46  0  0  0  0  0  0  0  0999 V2000
   -2.5073    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    2.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -2.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -0.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  7  1  0        0
  4  3  2  0        0
  3  1  1  0        0
  4  6  1  0        0
  4  5  1  0        0
 11  5  1  0        0
  8  6  1  0        0
  6  7  2  0        0
  7 25  1  0        0
  8  9  2  0        0
  8 12  1  0        0
 17 13  1  0        0
  9 24  1  0        0
  9 18  1  0        0
 23 10  1  0        0
 10 19  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  3 29  1  0        0
  5 30  2  0        0
 16 31  1  0        0
 14 32  1  0        0
 22 33  1  0        0
 10 34  2  0        0
 20 35  1  0        0
 28 36  1  0        0
 26 37  1  0        0
  2 38  1  0        0
 33 39  1  0        0
M  END
>  <Reference Substance (en)>
Pseudohypericin

>  <Product number>
89261

>  <CAS number>
55954-61-5

>  <Molecular formula>
C30H16O9

>  <Molecular weight>
520.45

>  <Class>
Quinones

>  <Occurrence>
Harungana sp.
Hypericum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89261

>  <SMILES>
OC1=C(C(C2=C3C(C4=C5C6=C(O)C=C4CO)=C(C)C=C2O)=O)C(C3=C5C7=C8C6=O)=C(C7=C(O)C=C8O)C(O)=C1

$$$$
C15H10O7
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5029    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin

>  <Product number>
89262

>  <CAS number>
117-39-5

>  <Molecular formula>
C15H10O7

>  <Molecular weight>
302.24

>  <Synonyms>
3'-Hydroxykaempferol; 3,3',4',5,7-Pentahydroxyflavone; Sophoretin; Xanthaurine

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achyrocline sp.
Aesculus sp.
Ailanthus sp.
Alchemilla sp.
Alchornea sp.
Allium sp.
Angelica sp.
Anthemis sp.
Anthyllis sp.
Arctostaphylos sp.
Arnica sp.
Asclepias sp.
Asplenium sp.
Astranti
a sp.
Baptisia sp.
Bupleurum sp.
Calendula sp.
Callitris sp.
Calluna sp.
Carum sp. 
Castanea sp.
Casuarina sp.
Chaerophyllum sp.
Chamomilla sp.
Chimaphila sp.
Cicuta sp.
Croton sp.
Cyamopsis sp.
Dendr
anthema sp.
Dryas sp.
Echinacea sp.
Epilobium sp.
Eucalyptus sp.
Euphorbia sp.
Fallopia sp.
Filipendula sp.
Foeniculum sp.
Geranium sp.
Ginkgo sp.
Glycyrrhiza sp.
Grindelia sp.
Hamamelis sp.
Haplopapp
us sp.
Heterotheca sp.
Hippophae sp.
Hydrophyllum sp.
Hypericum sp.
Ilex sp.
Inula sp.
Juniperus sp.
Larix sp.
Larrea sp.
Lycium sp.
Malus sp.
Melaleuca sp.
Menyanthes sp.
Olea sp.
Ononis sp.
Paeonia 
sp.
Persicaria sp.
Phyllanthus sp.
Pimpinella sp.
Pinus sp.
Pistacia sp.
Platanus sp.
Potentilla sp.
Primula sp.
Quercus sp.
Rhamnus sp.
Rhododendron sp.
Rhus sp.
Rosa sp.
Sambucus sp.
Sanguisorba sp.

Senecio sp.
Silybum sp.
Sisymbrium sp.
Solidago sp.
Sorbus sp.
Syzygium sp.
Tabebuia sp.
Tanacetum sp.
Tecoma sp.
Terminalia sp.
Tilia sp.
Trigonella sp.
Tussilago sp.
Vaccinium sp.
Verbascum sp.
Vin
cetoxicum sp.
Viola sp.
Viscum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89262

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C15H10O7
  cdxl220010282517572D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5029    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
M  END
>  <Reference Substance (en)>
Quercetin dihydrate

>  <Product number>
89263

>  <CAS number>
6151-25-3

>  <Molecular formula>
C15H10O7 × 2 H2O

>  <Molecular weight>
338.27

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone dihydrate

>  <Class>
Flavonoids

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89263

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C20H28O10
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -1.4119   -1.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -2.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    0.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    1.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    3.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  1        0
  1  6  1  0        0
  2  1  1  0        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
  6  5  1  0        0
  8  7  1  0        0
  9  8  1  0        0
 10  9  2  0        0
 12 10  1  0        0
 11 16  1  0        0
 12 11  2  0        0
 13 12  1  0        0
 14 13  2  0        0
 15 14  1  0        0
 16 15  2  0        0
  5 17  1  6        0
  4 18  1  1        0
  3 19  1  6        0
  2 20  1  1        0
 20 21  1  0        0
 22 21  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 25 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
M  END
>  <Reference Substance (en)>
Rosavin

>  <Product number>
89264

>  <CAS number>
84954-92-7

>  <Molecular formula>
C20H28O10

>  <Molecular weight>
428.44

>  <Synonyms>
Rosavidin

>  <Class>
Phenylpropanes

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89264

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)O[C@H]1OC/C=C/C3=CC=CC=C3

$$$$
C18H16O8
  cdxl220010282517572D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -3.9228   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395   -0.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    1.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  1  0        0
 11 24  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
  2 19  1  0        0
  9 20  2  0        0
 16 21  1  0        0
 15 22  1  0        0
  1 23  1  0        0
M  END
>  <Reference Substance (en)>
Rosmarinic acid

>  <Product number>
89266

>  <CAS number>
20283-92-5

>  <Molecular formula>
C18H16O8

>  <Molecular weight>
360.32

>  <Synonyms>
Rosemary acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Ajuga sp.
Anchusa sp.
Astrantia sp.
Collinsonia sp.
Eryngium sp.
Glechoma sp.
Heliotropium sp.
Hyssopus sp.
Lavandula sp.
Lithospermum sp.
Lycopus sp.
Malva sp.
Melissa sp.
Mentha sp.
Nepeta sp.
Origa
num sp.
Orthosiphon sp.
Perilla sp.
Pulmonaria sp.
Rosmarinus sp.
Salvia sp.
Sanicula sp.
Satureja sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89266

>  <SMILES>
OC1=C(O)C=C(/C=C/C(O[C@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=O)C=C1

$$$$
C15H10O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5035    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 14 17  1  0        0
 13 18  1  0        0
 12 19  1  0        0
M  END
>  <Reference Substance (en)>
Rubiadin

>  <Product number>
89267

>  <CAS number>
117-02-2

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
1,3-Dihydroxy 2-methylanthraquinone

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Galium sp.
Morinda sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89267

>  <SMILES>
O=C(C1=C2C=C(O)C(C)=C1O)C3=CC=CC=C3C2=O

$$$$
C27H42O4
  cdxl220010282517572D

 36 41  0  0  1  0  0  0  0  0999 V2000
    2.1001    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -2.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8104    0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 10 35  1  1        0
 11 36  1  1        0
M  END
>  <Reference Substance (en)>
Ruscogenin

>  <Product number>
89268

>  <CAS number>
472-11-7

>  <Molecular formula>
C27H42O4

>  <Molecular weight>
430.63

>  <Class>
Isoprenoids

>  <Occurrence>
Allium sp.
Ruscus sp.
Tribulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89268

>  <SMILES>
O[C@H](C1)C[C@@H](O)[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@@H](C)CO6

$$$$
C55H86O8
  cdxl220010282517572D

 73 82  0  0  1  0  0  0  0  0999 V2000
    2.4408    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -2.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -2.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -0.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -3.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -2.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    5.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    5.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    4.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    5.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    5.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    3.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    4.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    5.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    3.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    2.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    3.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    4.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    6.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 10 35  1  1        0
 11 36  1  1        0
 38 37  1  1        0
 37 42  1  0        0
 38 39  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 43 44  1  0        0
 43 46  1  0        0
 44 45  1  0        0
 45 48  1  0        0
 47 46  1  0        0
 47 48  1  0        0
 47 51  1  0        0
 48 49  2  0        0
 49 50  1  0        0
 50 52  1  0        0
 51 52  1  0        0
 51 54  1  0        0
 52 56  1  0        0
 55 53  1  0        0
 53 54  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 59  1  0        0
 58 55  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 38  1  0        0
 38 61  1  0        0
 61 58  1  0        0
 44 62  1  1        0
 51 63  1  6        0
 52 64  1  1        0
 55 65  1  1        0
 56 66  1  6        0
 58 67  1  6        0
 59 68  1  6        0
 61 69  1  6        0
 41 70  2  0        0
 46 71  1  1        0
 47 72  1  1        0
M  END
>  <Reference Substance (en)>
Ruscogenin/Neoruscogenin mixture

>  <Product number>
89269

>  <CAS number>
50933-59-0

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Synonyms>
Neoruscogenin/Ruscogenin mixture

>  <Class>
Isoprenoids

>  <Occurrence>
Ruscus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89269

>  <SMILES>
#NV

$$$$
C27H30O16
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -4.5283    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    1.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -3.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 25 29  1  6        0
 27 30  1  6        0
 24 31  1  1        0
 26 32  1  1        0
 30 33  1  0        0
 34 33  1  6        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 34  1  0        0
 37 40  1  6        0
 35 41  1  1        0
 36 42  1  1        0
 38 43  1  1        0
M  END
>  <Reference Substance (en)>
Rutin

>  <Product number>
89270

>  <CAS number>
153-18-4

>  <Molecular formula>
C27H30O16

>  <Molecular weight>
610.53

>  <Synonyms>
Globulariacitrin; Ilixanthin; Myrticalorin; Osyritrin; Paliuroside; 3,3',4',5,7-Pentahydroxyflavone 3-rutinoside; Phytomelin; Quercetin 3-rhamnoglucoside; Quercetin 3-rutinoside; 3-Rutinosylquercetin;
 Rutoside; Sophorin; Tanrutin; Violaquercitrin

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Adiantum sp.
Aesculus sp.
Aethusa sp.
Alkanna sp.
Amaranthus sp.
Anagallis sp.
Anchusa sp.
Arctium sp.
Arctostaphylos sp.
Artemisia sp.
Arum sp.
Asclepias sp.
Asparagus sp.
Ast
rantia sp.
Atropa sp.
Baptisia sp.
Barosma sp.
Begonia sp.
Betula sp.
Bidens sp.
Bridelia sp.
Bupleurum sp.
Calendula sp.
Capsella sp.
Carex sp.
Castanea sp.
Casuarina sp.
Ceanothus sp.
Chaerophyllum 
sp.
Cicuta sp.
Cirsium sp.
Coriandrum sp.
Cornus sp.
Crataegus sp.
Cucurbita sp.
Cyamopsis sp.
Cynara sp.
Dictamnus sp.
Echinacea sp.
Ephedra sp.
Erica sp.
Erythroxylum sp.
Eucalyptus sp.
Euphorbia sp
.
Euphrasia sp.
Fagopyrum sp.
Fallopia sp.
Ficus sp.
Filipendula sp.
Flueggea sp.
Foeniculum sp.
Fragaria sp.
Fraxinus sp.
Fumaria sp.
Galium sp.
Geranium sp.
Ginkgo sp.
Globularia sp.
Glycyrrhiza sp.

Gossypium sp.
Hedera sp.
Heterotheca sp.
Humulus sp.
Hyoscyamus sp.
Hypericum sp.
Ilex sp.
Illicium sp.
Juniperus sp.
Lamium sp.
Larrea sp.
Laurus sp.
Leonurus sp.
Lepidium sp.
Liquidambar sp.
Liriod
endron sp.
Lithospermum sp.
Lycium sp.
Lycopus sp.
Lysimachia sp.
Mallotus sp.
Malus sp.
Mentzelia sp.
Menyanthes sp.
Meum sp.
Morinda sp.
Moringa sp.
Morus sp.
Nerium sp.
Oenothera sp.
Olea sp.
Ononi
s sp.
Orchis sp.
Phyllanthus sp.
Pimpinella sp.
Platanus sp.
Polygala sp.
Primula sp.
Pterocarpus sp.
Rheum sp.
Ribes sp.
Rosa sp.
Ruscus sp.
Ruta sp.
Sambucus sp.
Sanguisorba sp.
Sanicula sp.
Selenic
ereus sp.
Senecio sp.
Serenoa sp.
Solidago sp.
Sophora sp.
Theobroma sp.
Tilia sp.
Uncaria sp.
Urtica sp.
Verbascum sp.
Vinca sp.
Viola sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89270

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=C(C4=CC(O)=C(O)C=C4)O5)=O)C5=C1

$$$$
C12H18O2
  cdxl220010282517572D

 14 15  0  0  1  0  0  0  0  0999 V2000
   -0.1194   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    0.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  5  6  1  1        0
  4  6  1  1        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  1 10  2  0        0
  2 11  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
Sabinyl acetate

>  <Product number>
89271

>  <CAS number>
53833-85-5

>  <Molecular formula>
C12H18O2

>  <Molecular weight>
194.27

>  <Synonyms>
Acetic acid sabinyl ester

>  <Class>
Isoprenoids

>  <Occurrence>
Artemisia sp.
Juniperus sp.
Salvia sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89271

>  <SMILES>
CC(C)[C@]12C[C@@H](OC(C)=O)C([C@H]1C2)=C

$$$$
C16H14O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1450    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    1.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -1.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  1 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Sakuranetin

>  <Product number>
89273

>  <CAS number>
520-29-6

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Synonyms>
4',5-Dihydroxy 7-methoxyflavanone; 7-O-Methylnaringenin; Naringenin 7-O-methyl ether

>  <Class>
Flavonoids

>  <Occurrence>
Eriodictyon sp.
Juglans sp.
Thymus sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89273

>  <SMILES>
OC1=CC=C(C2CC(C3=C(O)C=C(C=C3O2)OC)=O)C=C1

$$$$
C19H27NO6
  cdxl220010282517572D

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.5900    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  2  0        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
  2 27  1  0        0
M  END
>  <Reference Substance (en)>
Senkirkin

>  <Product number>
89274

>  <CAS number>
2318-18-5

>  <Molecular formula>
C19H27NO6

>  <Molecular weight>
365.43

>  <Synonyms>
Renardine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89274

>  <SMILES>
O=C1[C@]([H])(OC(/C(C[C@@H](C)[C@@]2(C)O)=C\C)=O)CCN(C)C/C=C1/COC2=O

$$$$
C18H23NO5
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.8746    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -1.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  2  0        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
M  END
>  <Reference Substance (en)>
Seneciphylline

>  <Product number>
89275

>  <CAS number>
480-81-9

>  <Molecular formula>
C18H23NO5

>  <Molecular weight>
333.39

>  <Synonyms>
Jacodine; alpha-Longilobine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89275

>  <SMILES>
[H][C@]1(C(COC([C@]2(C)O)=O)=CC3)N3CC[C@]1(OC(/C(CC2=C)=C\C)=O)[H]

$$$$
C42H38O20
  cdxl220010282517572D

 64 71  0  0  1  0  0  0  0  0999 V2000
   -2.1431    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -2.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -2.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -4.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -4.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -2.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -4.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -5.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    4.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    4.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    2.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    4.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    5.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 59 60  2  0        0
 59 61  1  0        0
 62 63  2  0        0
 62 64  1  0        0
  2 59  1  0        0
 21 62  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 24  1  0        0
 15 17  1  0        0
 23 16  1  0        0
 16 18  1  0        0
  7 15  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  4 29  1  0        0
  8 30  2  0        0
 14 31  1  0        0
 19 32  1  0        0
 16 33  2  0        0
 28 34  1  0        0
  7 35  1  6        0
 15 36  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 41 43  1  6        0
 39 44  1  6        0
 38 45  1  1        0
 40 46  1  1        0
 43 47  1  0        0
 37 34  1  6        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 52 54  1  6        0
 50 55  1  6        0
 49 56  1  1        0
 51 57  1  1        0
 54 58  1  0        0
 48 31  1  6        0
M  END
>  <Reference Substance (en)>
Sennoside A

>  <Product number>
89276

>  <CAS number>
81-27-6

>  <Molecular formula>
C42H38O20

>  <Molecular weight>
862.75

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89276

>  <SMILES>
OC1=C2C([C@@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C4=O)([H])C(C=CC=C7O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C7C2=O)=CC(C(O)=O)=C1

$$$$
C42H38O20
  cdxl220010282517572D

 64 71  0  0  1  0  0  0  0  0999 V2000
   -2.1329    1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -2.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -3.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -2.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -3.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -4.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -4.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    3.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    4.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -2.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -2.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -4.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    4.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    2.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -5.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    5.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 59 60  2  0        0
 59 61  1  0        0
 62 63  2  0        0
 62 64  1  0        0
  2 59  1  0        0
 21 62  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 24  1  0        0
 15 17  1  0        0
 23 16  1  0        0
 16 18  1  0        0
  7 15  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
  4 29  1  0        0
  8 30  2  0        0
 14 31  1  0        0
 19 32  1  0        0
 16 33  2  0        0
 28 34  1  0        0
  7 35  1  1        0
 15 36  1  6        0
 37 31  1  6        0
 38 34  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 37 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 37  1  0        0
 40 49  1  6        0
 42 50  1  6        0
 39 51  1  1        0
 41 52  1  1        0
 44 53  1  1        0
 46 54  1  1        0
 47 55  1  6        0
 45 56  1  6        0
 50 57  1  0        0
 55 58  1  0        0
M  END
>  <Reference Substance (en)>
Sennoside B

>  <Product number>
89277

>  <CAS number>
128-57-4

>  <Molecular formula>
C42H38O20

>  <Molecular weight>
862.75

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89277

>  <SMILES>
OC1=C2C([C@]([C@](C3=C4C(O)=CC(C(O)=O)=C3)([H])C(C=CC=C5O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=C5C4=O)([H])C(C=CC=C7O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=C7C2=O)=CC(C(O)=O)=C1

$$$$
C20H20O7
  cdxl220010282517572D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.4979    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -2.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -2.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
  3 18  1  0        0
 16 20  1  0        0
 15 22  1  0        0
  1 24  1  0        0
  2 26  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  2  0        0
 11 14  1  0        0
 12 13  1  0        0
 13 16  2  0        0
 15 14  2  0        0
 15 16  1  0        0
  7 17  2  0        0
  5  9  1  0        0
M  END
>  <Reference Substance (en)>
Sinensetin

>  <Product number>
89278

>  <CAS number>
2306-27-6

>  <Molecular formula>
C20H20O7

>  <Molecular weight>
372.38

>  <Synonyms>
Pedalitin permethyl ether; 3',4',5,6,7-Pentamethoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Chenopodium sp.
Citrus sp.
Orthosiphon sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89278

>  <SMILES>
O=C(C=C(C(C=C1OC)=CC=C1OC)O2)C3=C2C=C(C(OC)=C3OC)OC

$$$$
C10H16KNO9S2
  cdxl220010282517572D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.3655    1.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.0205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    1.4228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.0474    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  2  0        0
 19 22  1  0        0
  5 19  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  4  5  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
 12 14  1  6        0
 10 15  1  6        0
  9 16  1  1        0
 11 17  1  1        0
 14 18  1  0        0
  8  1  1  6        0
M  CHG  2  22  -1  23   1
M  END
>  <Reference Substance (en)>
Sinigrin potassium salt

>  <Product number>
89279

>  <CAS number>
3952-98-5

>  <Molecular formula>
C10H16NO9S2K

>  <Molecular weight>
397.47

>  <Synonyms>
Allylglucosinolate potassium salt; 2-Propenyl glucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Caparis sp.
Crambe sp.
Lepidium sp.
Raphanus sp.
Wasabi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89279

>  <SMILES>
C=CC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C25H22O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -4.2809    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -1.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
  3 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  1  0        0
  5  7  1  4        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
 17 18  1  0        0
 17 20  1  0        0
 18 19  1  0        0
 19 22  1  0        0
 21 20  1  0        0
 14 17  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  2 27  1  0        0
 10 28  1  4        0
 28 29  1  0        0
 18 30  1  6        0
 19 31  2  0        0
 23 32  1  0        0
 25 33  1  0        0
M  END
>  <Reference Substance (en)>
Silybin (A + B mixture)

>  <Product number>
89280

>  <CAS number>
802918-57-6

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89280

>  <SMILES>
OC1=CC=C(C2OC(C=C([C@H](OC3=C4C(O)=CC(O)=C3)[C@@H](O)C4=O)C=C5)=C5OC2CO)C=C1OC

$$$$
C25H22O10
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
    0.1358    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    1.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252    0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    2.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -2.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0        0
 16 34  1  0        0
  5  1  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  6  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
  8 10  1  6        0
  7 11  1  1        0
 11 12  1  0        0
 10 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 10  1  0        0
 15 18  1  0        0
  1 19  1  0        0
  3 20  1  1        0
 20 21  1  0        0
 20 23  1  0        0
 21 25  1  0        0
 24 22  1  0        0
 22 23  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 24  1  0        0
 23 30  1  6        0
 22 31  2  0        0
 29 32  1  0        0
 27 33  1  0        0
M  END
>  <Reference Substance (en)>
Silychristin

>  <Product number>
89281

>  <CAS number>
33889-69-9

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Synonyms>
Silymarin II

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89281

>  <SMILES>
OC[C@@H]([C@H](C1=CC=C(O)C(OC)=C1)O2)C3=C2C(O)=CC([C@@H]([C@H]4O)OC(C=C(O)C=C5O)=C5C4=O)=C3

$$$$
C25H22O10
  cdxl220010282517572D

 37 42  0  0  1  0  0  0  0  0999 V2000
   -0.7080    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -1.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    2.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    0.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    0.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0        0
 28 36  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  2  0        0
  3 20  1  0        0
  4 19  1  0        0
  3  5  1  1        0
  5  6  1  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  1  6        0
  7 16  2  0        0
 14 17  1  0        0
 12 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 19  1  0        0
 19 24  1  1        0
 20 25  1  1        0
  4 26  1  1        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 29 32  1  0        0
 21 33  1  0        0
 21 34  1  6        0
  1 34  1  6        0
 34 35  2  0        0
M  END
>  <Reference Substance (en)>
Silydianin

>  <Product number>
89282

>  <CAS number>
29782-68-1

>  <Molecular formula>
C25H22O10

>  <Molecular weight>
482.44

>  <Class>
Flavonoids

>  <Occurrence>
Silybum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89282

>  <SMILES>
O[C@@H]1[C@@H](OC(C=C(O)C=C2O)=C2C1=O)C3=C[C@@H]4[C@H](C5=CC(OC)=C(O)C=C5)[C@]6([H])[C@@]3([H])[C@](O)(C4=O)OC6

$$$$
C29H50O
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -3.8997   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -1.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  5 16  1  1        0
  9 17  1  6        0
 10 18  1  1        0
 14 19  1  6        0
 13 20  1  1        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 23 25  1  6        0
 24 26  1  0        0
 24 27  1  6        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  1        0
 30 31  1  0        0
 29 32  1  0        0
 32 33  1  0        0
 32 34  1  0        0
M  END
>  <Reference Substance (en)>
beta-Sitosterol

>  <Product number>
89283

>  <CAS number>
83-46-5

>  <Molecular formula>
C29H50O

>  <Molecular weight>
414.72

>  <Synonyms>
alpha-Dihydrofucosterol; 22,23-Dihydrostigmasterol; 24alpha-Ethylcholesterol; Nimbosterol; alpha-Phytosterol; beta-Sitosterin; Stigmast 5-ene 3beta-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.
Gossypium sp.
Serenoa sp.
Triticum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89283

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@H](C)CC[C@H](C(C)C)CC)[H]

$$$$
C15H12O7
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -2.5001    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  1        0
 14 20  1  0        0
  7 21  2  0        0
 13 22  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Taxifolin

>  <Product number>
89284

>  <CAS number>
480-18-2

>  <Molecular formula>
C15H12O7

>  <Molecular weight>
304.26

>  <Synonyms>
Dihydroquercetin; 3,3',4',5,7-Pentahydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Abies sp.
Agrimonia sp.
Callitris sp.
Calluna sp.
Citrus sp.
Drimys sp.
Equisetum sp.
Fagus sp.
Inula sp.
Picea sp.
Pinus sp.
Pseudozuga sp.
Rhododendron sp.
Salix sp.
Silybum sp.
Thuja sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89284

>  <SMILES>
OC1=CC(O)=C(C([C@H](O)[C@@H](C2=CC(O)=C(O)C=C2)O3)=O)C3=C1

$$$$
C19H20O6
  cdxl220010282517572D

 27 31  0  0  1  0  0  0  0  0999 V2000
   -1.6139    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0        0
  2  3  1  0        0
  4  3  1  6        0
  4  5  1  1        0
  5  6  1  0        0
  6  2  1  0        0
 14  4  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  9 10  2  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  2  0        0
  2 15  1  1        0
  5 20  2  0        0
  7 21  1  1        0
  8 22  1  1        0
  1 23  1  6        0
 14 24  1  6        0
  1 25  1  0        0
 25 26  1  0        0
 10 26  1  0        0
 26 27  2  0        0
M  END
>  <Reference Substance (en)>
Teucrin A

>  <Product number>
89285

>  <CAS number>
12798-51-5

>  <Molecular formula>
C19H20O6

>  <Molecular weight>
344.37

>  <Class>
Isoprenoids

>  <Occurrence>
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89285

>  <SMILES>
O=C1[C@@]2([C@H](C)[C@H](O)[C@]([H])(OC3=O)C4=C3CCC[C@]24[H])C[C@@H](C5=COC=C5)O1

$$$$
C10H16O
  cdxl220010282517572D

 11 12  0  0  1  0  0  0  0  0999 V2000
    0.9674   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  5  4  1  0        0
  5  6  1  1        0
  4  6  1  1        0
  5  7  1  0        0
  7  8  1  0        0
  7  9  1  0        0
  2 10  2  0        0
  1 11  1  6        0
M  END
>  <Reference Substance (en)>
(-)-alpha-Thujone

>  <Product number>
89286

>  <CAS number>
546-80-5

>  <Molecular formula>
C10H16O

>  <Molecular weight>
152.24

>  <Synonyms>
3-Thujanone

>  <Class>
Isoprenoids

>  <Occurrence>
Achillea sp.
Artemisia sp.
Dendranthema sp.
Juniperus sp.
Melilotus sp.
Salvia sp.
Sassafras sp.
Tanacetum sp.
Thuja sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89286

>  <SMILES>
CC(C)[C@]12CC([C@H](C)[C@H]1C2)=O

$$$$
C10H14O
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0722    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  3  8  1  0        0
  4  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
Thymol

>  <Product number>
89287

>  <CAS number>
89-83-8

>  <Molecular formula>
C10H14O

>  <Molecular weight>
150.22

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Calamintha sp.
Chenopodium sp.
Dendranthema sp.
Ginkgo sp.
Jateorhiza sp.
Lippia sp.
Origanum sp.
Satureja sp.
Tanacetum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89287

>  <SMILES>
CC1=CC(O)=C(C(C)C)C=C1

$$$$
C15H22O2
  cdxl220010282517572D

 19 20  0  0  1  0  0  0  0  0999 V2000
    1.7969   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0        0
 17 19  1  0        0
 15 17  1  0        0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  2  0        0
  4  5  1  0        0
  4  9  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  3 10  1  0        0
  4 11  1  1        0
  9 12  1  6        0
  6 13  1  6        0
  6 14  1  1        0
 14 15  2  0        0
 15 16  1  0        0
M  END
>  <Reference Substance (en)>
Valerenic acid

>  <Product number>
89288

>  <CAS number>
3569-10-6

>  <Molecular formula>
C15H22O2

>  <Molecular weight>
234.34

>  <Class>
Isoprenoids

>  <Occurrence>
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89288

>  <SMILES>
CC1=C([C@]([H])(/C=C(C)/C(O)=O)CC[C@H]2C)[C@]2([H])CC1

$$$$
C29H36O15
  cdxl220010282517572D

 45 48  0  0  1  0  0  0  0  0999 V2000
    0.2114    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    2.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179    0.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179    4.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -1.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  1  7  1  6        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  8  1  0        0
 11 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 16  7  1  0        0
  8 18  1  0        0
  4 19  1  1        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 26 28  1  0        0
 25 29  1  0        0
  2 30  1  1        0
  3 31  1  6        0
  6 32  1  1        0
 32 33  1  0        0
  9 34  1  0        0
 30 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 37 41  1  6        0
 39 42  1  6        0
 40 43  1  6        0
 35 44  1  6        0
 38 45  1  1        0
M  END
>  <Reference Substance (en)>
Verbascoside

>  <Product number>
89289

>  <CAS number>
61276-17-3

>  <Molecular formula>
C29H36O15

>  <Molecular weight>
624.60

>  <Synonyms>
Acteoside; Kusaginin

>  <Class>
Phenylpropanes

>  <Occurrence>
Echinacea sp.
Gratiola sp.
Harpagophytum sp.
Jacaranda sp.
Lamium sp.
Leonurus sp.
Olea sp.
Paulownia sp.
Plantago sp.
Rehmannia sp.
Sesamum sp.
Teucrium sp.
Verbascum sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89289

>  <SMILES>
O=C(O[C@H]1[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]1CO)/C=C/C4=CC(O)=C(O)C=C4

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.1380   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  4  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 27 31  1  0        0
M  END
>  <Reference Substance (en)>
Vitexin

>  <Product number>
89290

>  <CAS number>
3681-93-4

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Apigenin 8-C-glucoside; 8-C-Glucosylapigenin; Orientoside; 4',5,7-Trihydroxyflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Adonis sp.
Ailanthus sp.
Arum sp.
Cannabis sp.
Capsicum sp.
Carlina sp.
Chamaecytisus sp.
Crataegus sp.
Fagopyrum sp.
Glycine sp.
Glycyrrhiza sp.
Helenium sp.
Hevea sp.
Humulus sp.
Jatropha
 sp.
Lavandula sp.
Lemna sp.
Linum sp.
Lycopus sp.
Lythrum sp.
Ononis sp.
Origanum sp.
Passiflora sp.
Persicaria sp.
Phaseolus sp.
Polygonum sp.
Ruscus sp.
Tamarindus sp.
Trigonella sp.
Viola sp.
Vite
x sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89290

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C27H30O14
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -1.0646   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21  4  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  1        0
 23 28  1  1        0
 24 29  1  6        0
 26 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 28 37  1  0        0
 36 38  1  6        0
 35 39  1  6        0
 33 40  1  6        0
 31 41  1  6        0
 34 42  1  1        0
M  END
>  <Reference Substance (en)>
Vitexin 2''-rhamnoside

>  <Product number>
89291

>  <CAS number>
64820-99-1

>  <Molecular formula>
C27H30O14

>  <Molecular weight>
578.53

>  <Synonyms>
2''-O-Rhamnosylvitexin; 4',5,7-Trihydroxyflavone 8-C-(2''-rhamnosylglucoside)

>  <Class>
Flavonoids

>  <Occurrence>
Avena sp.
Crataegus sp.
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89291

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=C1[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O

$$$$
C21H22O5
  cdxl220010282517572D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.7845   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
  5 25  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  2  7  1  0        0
  3  8  1  0        0
  1  9  1  0        0
  4 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
 10 20  2  0        0
  7 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Xanthohumol

>  <Product number>
89292

>  <CAS number>
6754-58-1

>  <Molecular formula>
C21H22O5

>  <Molecular weight>
354.40

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89292

>  <SMILES>
OC1=C(C(/C=C/C2=CC=C(O)C=C2)=O)C(OC)=CC(O)=C1CC=C(C)C

$$$$
C15H14O4
  cdxl220010282517572D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.6493    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    1.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  1  0        0
 11 16  1  0        0
 14 18  1  0        0
 15  4  2  0        0
 14  1  2  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  3  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  7 12  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
  9 13  2  0        0
 14 15  1  0        0
M  END
>  <Reference Substance (en)>
Yangonin

>  <Product number>
89293

>  <CAS number>
500-62-9

>  <Molecular formula>
C15H14O4

>  <Molecular weight>
258.27

>  <Class>
Phenylpropanes

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89293

>  <SMILES>
O=C1OC(/C=C/C(C=C2)=CC=C2OC)=CC(OC)=C1

$$$$
C20H22O8
  cdxl220010282517572D

 28 30  0  0  1  0  0  0  0  0999 V2000
   -1.0232    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -1.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    0.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -0.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
  3 16  1  0        0
  1 17  1  0        0
 18 17  1  6        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 20 24  1  6        0
 22 25  1  6        0
 25 26  1  0        0
 21 27  1  1        0
 19 28  1  1        0
M  END
>  <Reference Substance (en)>
trans-Polydatin

>  <Product number>
89312

>  <CAS number>
27208-80-6

>  <Molecular formula>
C20H22O8

>  <Molecular weight>
390.39

>  <Synonyms>
trans-Piceid; trans-Resveratrol 3-beta-D-glucoside; trans-3,4',5-Trihydroxystilbene 3-beta-D-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Picea sp.
Polygonum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89312

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC(O)=C2

$$$$
C15H18N2O
  cdxl220010282517572D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -1.1025    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    1.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -1.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  7  1  0        0
  8  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  7 12  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
  6 13  1  0        0
  2 14  1  0        0
 10 15  2  0        0
  2 16  1  1        0
  4 16  1  1        0
 16 17  2  0        0
 17 18  1  0        0
  4 19  1  0        0
M  END
>  <Reference Substance (en)>
Huperzine A

>  <Product number>
89313

>  <CAS number>
102518-79-6

>  <Molecular formula>
C15H18N2O

>  <Molecular weight>
242.32

>  <Synonyms>
Kimpukan A; Selagine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Huperzia sp.
Lycopodium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89313

>  <SMILES>
CC1=C[C@@]2([H])CC(NC(C=C3)=O)=C3[C@](N)(/C2=C/C)C1

$$$$
C16H12O7
  cdxl220010282517572D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1355    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  1 22  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  2  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13  1  1  0        0
  1 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 12  1  0        0
 10 12  1  0        0
  2 17  1  0        0
  4 18  1  0        0
  9 19  1  0        0
  8 20  2  0        0
 14 21  1  0        0
M  END
>  <Reference Substance (en)>
Isorhamnetin

>  <Product number>
89314

>  <CAS number>
480-19-3

>  <Molecular formula>
C16H12O7

>  <Molecular weight>
316.27

>  <Synonyms>
Isorhamnetol; 3'-Methoxyquercetin; 3'-Methylquercetin; Quercetin 3'-methyl ether; 3,4',5,7-Tetrahydroxy 3'-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achyrocline sp.
Asclepias sp.
Bupleurum sp.
Calendula sp.
Cassia sp.
Cichorium sp.
Cicuta sp.
Croton sp.
Foeniculum sp.
Ginkgo sp.
Glycyrrhiza sp.
Haematoxylum sp.
Haplopappus sp.
Hippophae sp.
Ilex s
p.
Leucanthemum sp.
Menyanthes sp.
Meum sp.
Persicaria sp.
Platanus sp.
Primula sp.
Rhamnus sp.
Sisymbrium sp.
Solidago sp.
Tanacetum sp.
Taxus sp.
Trifolium sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89314

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(OC)=C(O)C=C2)O3)=O)C3=C1

$$$$
C18H18O2
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.6439   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  3  7  1  0        0
 11 13  1  0        0
 13 14  1  0        0
 10 15  1  0        0
  4 16  1  0        0
  1 17  1  0        0
 17 18  1  0        0
 14 19  2  0        0
 18 20  2  0        0
M  END
>  <Reference Substance (en)>
Honokiol

>  <Product number>
89315

>  <CAS number>
35354-74-6

>  <Molecular formula>
C18H18O2

>  <Molecular weight>
266.34

>  <Class>
Phenylpropanes

>  <Occurrence>
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89315

>  <SMILES>
OC1=CC=C(C2=C(O)C=CC(CC=C)=C2)C=C1CC=C

$$$$
C30H32O9
  cdxl220010282517572D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -0.8402   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -0.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    2.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
 36 37  1  0        0
 38 39  1  0        0
  8 32  1  0        0
 11 34  1  0        0
 12 36  1  0        0
 13 38  1  0        0
 10  5  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  9  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 16  2  0        0
 15  8  2  0        0
  8  5  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
  2 20  1  0        0
  4 21  1  0        0
  3 22  1  0        0
  3 23  1  0        0
 21 24  1  0        0
 24 25  2  0        0
 24 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
M  END
>  <Reference Substance (en)>
Schisantherin A

>  <Product number>
89316

>  <CAS number>
58546-56-8

>  <Molecular formula>
C30H32O9

>  <Molecular weight>
536.58

>  <Synonyms>
Gomisin C; Schizantherin A; Wuweizi ester A

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89316

>  <SMILES>
CC1CC(C=C(OCO2)C2=C3OC)=C3C(C(OC)=C(C(OC)=C4)OC)=C4C(OC(C5=CC=CC=C5)=O)C1(O)C

$$$$
C18H18O2
  cdxl220010282517572D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.6440   -0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
  3  7  1  0        0
 12 13  1  0        0
  2 14  1  0        0
  9 15  1  0        0
  5 16  1  0        0
 15 17  1  0        0
 17 18  2  0        0
 16 19  1  0        0
 19 20  2  0        0
M  END
>  <Reference Substance (en)>
Magnolol

>  <Product number>
89317

>  <CAS number>
528-43-8

>  <Molecular formula>
C18H18O2

>  <Molecular weight>
266.34

>  <Synonyms>
2,2'-Bichavicol

>  <Class>
Phenylpropanes

>  <Occurrence>
Magnolia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89317

>  <SMILES>
OC1=CC=C(CC=C)C=C1C2=CC(CC=C)=CC=C2O

$$$$
C21H20O9
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -2.1434   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
 19  6  1  6        0
 14 20  1  0        0
 19 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 19  1  0        0
 21 26  1  1        0
 23 27  1  1        0
 22 28  1  6        0
 24 29  1  6        0
 29 30  1  0        0
M  END
>  <Reference Substance (en)>
Puerarin

>  <Product number>
89318

>  <CAS number>
3681-99-0

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.39

>  <Synonyms>
4',7-Dihydroxyisoflavone 8-C-glucoside; Kakonein

>  <Class>
Flavonoids

>  <Occurrence>
Pueraria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89318

>  <SMILES>
O=C1C2=CC=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C2OC=C1C4=CC=C(O)C=C4

$$$$
C18H13N3O
  cdxl220010282517572D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -3.1332    0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -0.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  5  1  0        0
  8  9  2  0        0
  8 11  1  0        0
  9 13  1  0        0
 12 10  1  0        0
 10 11  1  0        0
 12 13  1  0        0
 12 15  1  0        0
 13 14  2  0        0
 14 17  1  0        0
 16 15  1  0        0
 16 17  1  0        0
 16 21  2  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
  7 22  1  0        0
 15 23  2  0        0
M  END
>  <Reference Substance (en)>
Rutaecarpine

>  <Product number>
89319

>  <CAS number>
84-26-4

>  <Molecular formula>
C18H13N3O

>  <Molecular weight>
287.32

>  <Synonyms>
Rhetine; Rutecarpine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Evodia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89319

>  <SMILES>
O=C1N2CCC3=C(C2=NC4=CC=CC=C14)NC5=CC=CC=C53

$$$$
C19H18O3
  cdxl220010282517572D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.1817    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -1.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    1.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    1.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
  3 18  1  0        0
  3 19  1  0        0
 17 20  1  0        0
 11 21  2  0        0
 12 22  2  0        0
M  END
>  <Reference Substance (en)>
Tanshinone IIA

>  <Product number>
89320

>  <CAS number>
568-72-9

>  <Molecular formula>
C19H18O3

>  <Molecular weight>
294.35

>  <Synonyms>
Dan Shen ketone; Tanshinone II; Tanshinone B

>  <Class>
Quinones

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89320

>  <SMILES>
CC1(C)CCCC2=C1C=CC3=C2C(C(C4=C3OC=C4C)=O)=O

$$$$
C38H42N2O6
  cdxl220010282517572D

 48 54  0  0  1  0  0  0  0  0999 V2000
   -4.9902    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735    0.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
 43 44  1  0        0
 45 46  1  0        0
 47 48  1  0        0
  9 41  1  0        0
 16 43  1  0        0
 27 45  1  0        0
  8 47  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  2 11  1  0        0
  3 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 19 20  1  0        0
 19 22  1  0        0
 20 21  1  0        0
 21 24  1  0        0
 23 22  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 20 29  1  0        0
 26 30  1  0        0
 21 31  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 32  1  0        0
  7 30  1  0        0
 17 38  1  0        0
 35 38  1  0        0
 21 39  1  6        0
  3 40  1  1        0
M  END
>  <Reference Substance (en)>
Tetrandrine

>  <Product number>
89321

>  <CAS number>
518-34-3

>  <Molecular formula>
C38H42N2O6

>  <Molecular weight>
622.76

>  <Synonyms>
Fanchinine; Hanfangchin A; Sinomenine A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89321

>  <SMILES>
CN1CCC2=C(C(OC(C(OC)=C3)=CC4=C3CCN(C)[C@@]4([H])CC5=CC=C6C=C5)=C(C(OC)=C2)OC)[C@]1([H])CC7=CC=C(C(O6)=C7)OC

$$$$
C21H18O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -0.7130    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -2.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0        0
 30 32  1  0        0
 25 30  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
  2 20  1  0        0
 21 18  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 22 27  1  1        0
 24 28  1  1        0
 23 29  1  6        0
M  END
>  <Reference Substance (en)>
Baicalin

>  <Product number>
89322

>  <CAS number>
21967-41-9

>  <Molecular formula>
C21H18O11

>  <Molecular weight>
446.37

>  <Synonyms>
Baicalein 7-glucuronide; 5,6,7-Trihydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Dendranthema sp.
Plantago sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89322

>  <SMILES>
O=C1C2=C(O)C(O)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O3)C(O)=O)C=C2OC(C4=CC=CC=C4)=C1

$$$$
C16H14O4
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0050   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  4  6  1  0        0
  7  8  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 11  2  0        0
 11 14  1  0        0
 13 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  8  2  0        0
  7 16  2  0        0
 16 13  1  0        0
  9 17  2  0        0
 15  1  1  0        0
  8 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20  7  1  0        0
M  END
>  <Reference Substance (en)>
Isoimperatorin

>  <Product number>
89323

>  <CAS number>
482-45-1

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Apium sp.
Citrus sp.
Dictamnus sp.
Ruta sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89323

>  <SMILES>
CC(C)=CCOC1=C(C=CO2)C2=CC3=C1C=CC(O3)=O

$$$$
C13H18O7
  cdxl220010282517572D

 20 21  0  0  1  0  0  0  0  0999 V2000
    0.6167   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  7  8  1  0        0
  6  9  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 12 16  1  1        0
 10 17  1  1        0
 11 18  1  6        0
 13 19  1  6        0
 17 20  1  0        0
 14  9  1  1        0
M  END
>  <Reference Substance (en)>
Gastrodin

>  <Product number>
89324

>  <CAS number>
62499-27-8

>  <Molecular formula>
C13H18O7

>  <Molecular weight>
286.28

>  <Synonyms>
4-Hydroxybenzyl alcohol 4-O-beta-D-glucoside

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Gastrodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89324

>  <SMILES>
OCC1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C20H14ClNO4
  cdxl220010282517572D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.4446   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.5761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3951    0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -0.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.2216    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 16  1  2  0        0
  1  4  1  0        0
  3  2  1  0        0
  2 17  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  6  1  0        0
  6  8  2  0        0
  7  3  2  0        0
  7  8  1  0        0
  8 12  1  0        0
 11  9  1  0        0
  9 10  2  0        0
 10  7  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 22  2  0        0
 21 11  2  0        0
 10 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 21  1  0        0
M  CHG  2  10   1  26  -1
M  END
>  <Reference Substance (en)>
Sanguinarine chloride

>  <Product number>
89327

>  <CAS number>
5578-73-4

>  <Molecular formula>
C20H14NO4Cl

>  <Molecular weight>
367.79

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Sanguinaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89327

>  <SMILES>
C[N+]1=CC2=C3C(OCO3)=CC=C2C4=CC=C5C=C6C(OCO6)=CC5=C41.[Cl-]

$$$$
C10H18O
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0696   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  7  8  1  0        0
  7  9  1  0        0
  6 10  2  0        0
  2 11  1  6        0
M  END
>  <Reference Substance (en)>
Isomenthone

>  <Product number>
89328

>  <CAS number>
491-07-6

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
cis-p-Menthan 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89328

>  <SMILES>
CC(C)[C@@H]1CC[C@H](C)CC1=O

$$$$
C20H24O10
  cdxl220010282517572D

 32 37  0  0  1  0  0  0  0  0999 V2000
   -0.9505   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  1  0        0
  7  8  1  1        0
  8  2  1  0        0
  6  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  7  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  7  1  0        0
 10 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 11  1  0        0
  4 18  2  0        0
 16 19  2  0        0
 14 20  1  6        0
 20 21  1  0        0
 21  6  1  0        0
 17 22  1  1        0
 12 23  1  1        0
 23 24  1  0        0
 23 25  1  0        0
 23 26  1  0        0
 21 27  2  0        0
  1 28  1  6        0
  5 29  1  6        0
 13 30  1  6        0
 10 31  1  6        0
  2 32  1  6        0
M  END
>  <Reference Substance (en)>
Ginkgolide J

>  <Product number>
89329

>  <CAS number>
107438-79-9

>  <Molecular formula>
C20H24O10

>  <Molecular weight>
424.41

>  <Synonyms>
7-Hydroxyginkgolide A

>  <Class>
Isoprenoids

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89329

>  <SMILES>
O=C1O[C@]2([H])[C@](C3(O[C@@](OC([C@@H]4O)=O)([H])C54[C@H](C(C)(C)C)[C@@H](O)[C@H]6OC3=O)[C@@]56C2)(O)[C@@H]1C

$$$$
C10H16
  cdxl220010282517572D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -0.6699    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  8  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  5  6  2  0        0
  2  7  1  0        0
  7  8  1  0        0
  1  9  1  0        0
  1 10  1  0        0
M  END
>  <Reference Substance (en)>
beta-Pinene

>  <Product number>
89335

>  <CAS number>
127-91-3

>  <Molecular formula>
C10H16

>  <Molecular weight>
136.24

>  <Synonyms>
Nopinene; 2(10)-Pinene; Pseudopinene; Terebenthene

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Agathosma sp.
Ageratum sp.
Amomum sp.
Angelica sp.
Artemisia sp.
Asarum sp.
Cannabis sp.
Chrysanthemum sp.
Cicuta sp.
Collinsonia sp.
Conyza sp.
Dendranthema sp.
Dictamnus sp.
Juniperus sp.

Larix sp.
Lavandula sp.
Magnolia sp.
Picea sp.
Pinus sp.
Pistacia sp.
Ruta sp.
Salvia sp.
Syzygium sp.
Tanacetum sp.
Valeriana sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89335

>  <SMILES>
C=C1CCC2C(C)(C)C1C2

$$$$
C41H63NO14
  cdxl220010282517572D

 62 68  0  0  1  0  0  0  0  0999 V2000
   -1.3642    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913    2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    0.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    2.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -1.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -3.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -3.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -2.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 11  9  1  0        0
 12 13  1  0        0
 12 16  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 17  1  0        0
 16 17  1  0        0
 16 19  1  0        0
 17 18  1  0        0
 18 21  1  0        0
 20 19  1  0        0
 20 21  1  0        0
 20 25  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
  2 26  1  1        0
 26 27  1  0        0
 27 28  1  0        0
 27 29  2  0        0
 28 30  1  0        0
 30 31  1  0        0
 28 32  1  6        0
 28 33  1  1        0
  5 34  1  1        0
  6 35  1  1        0
  3 50  1  1        0
  7 36  1  6        0
 10 37  1  1        0
 12 38  1  6        0
 16 39  1  1        0
 15 40  1  1        0
 14 41  1  6        0
 41 42  1  0        0
 42 43  2  0        0
 17 44  1  6        0
 18 45  1  1        0
 18 46  1  6        0
 21 47  1  6        0
 24 48  1  1        0
  3 49  1  0        0
  9 49  1  6        0
 13 51  1  6        0
 36 52  1  0        0
 52 53  1  0        0
 52 54  2  0        0
 55 42  1  1        0
 55 56  1  0        0
 55 57  1  0        0
 57 58  1  0        0
  8 59  1  6        0
 59 60  1  0        0
 60 61  1  0        0
 60 62  2  0        0
M  END
>  <Reference Substance (en)>
Protoveratrine A

>  <Product number>
89336

>  <CAS number>
143-57-7

>  <Molecular formula>
C41H63NO14

>  <Molecular weight>
793.95

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Veratrum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89336

>  <SMILES>
O=C([C@@](C)(O)CC)O[C@H]1CC[C@@]2(C)[C@@]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3([H])[C@]24C[C@]5([H])[C@@]3(O)[C@@H](OC([C@@H](CC)C)=O)[C@H](O)[C@@]6([H])[C@@]5([H])CN7[C@](CC[C@H](C)C7)([H])[C@@]6(C)O)
([H])[C@@]1(O4)O

$$$$
C25H32O13
  cdxl220010282517572D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -4.2808    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966    1.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -2.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0        0
 24 38  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 11  1  6        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
  1 18  1  0        0
  2 19  1  0        0
 10 20  2  0        0
 13 21  2  0        0
 21 22  1  0        0
 14 23  1  1        0
 17 24  1  0        0
 24 25  2  0        0
 23 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 26 32  1  6        0
 31 33  1  6        0
 29 34  1  6        0
 30 35  1  1        0
 28 36  1  1        0
 36 37  1  0        0
M  END
>  <Reference Substance (en)>
Oleuropein

>  <Product number>
89338

>  <CAS number>
32619-42-4

>  <Molecular formula>
C25H32O13

>  <Molecular weight>
540.52

>  <Class>
Isoprenoids

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89338

>  <SMILES>
OC1=C(O)C=CC(CCOC(C[C@H]2/C([C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(OC)=O)=C/C)=O)=C1

$$$$
C15H20O8
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -0.4679    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -1.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -1.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  1  1  0        0
  1  9  1  6        0
  5  9  1  6        0
  8 10  1  1        0
  7 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  2  1  0        0
  3 15  1  6        0
  3 16  1  1        0
 16 17  1  0        0
 15 17  1  0        0
 15 18  2  0        0
  4 19  1  6        0
  4 20  1  1        0
 12 21  1  1        0
 14 22  1  6        0
  2 23  1  6        0
M  END
>  <Reference Substance (en)>
Anisatin

>  <Product number>
89345

>  <CAS number>
5230-87-5

>  <Molecular formula>
C15H20O8

>  <Molecular weight>
328.32

>  <Class>
Isoprenoids

>  <Occurrence>
Illicium sp.
Juniperus sp.
Persicaria sp.
Saxifraga sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89345

>  <SMILES>
O[C@H]([C@](C1)([C@H](C)C[C@H]2O)[C@@]2(O)[C@](C3=O)(CO3)[C@](O)(C)[C@@H]1O4)C4=O

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.6729    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    1.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -0.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 19  1  6        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 26 29  1  6        0
 24 30  1  1        0
 25 31  1  1        0
 27 32  1  1        0
M  END
>  <Reference Substance (en)>
Quercitrin

>  <Product number>
89346

>  <CAS number>
522-12-3

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 3-rhamnoside; Quercetin 3-rhamnoside; Quercimelin; Quercitroside; 3-O-Rhamnosylquercetin

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Acer sp.
Aesculus sp.
Akebia sp.
Arbutus sp.
Arctostaphylos sp.
Arum sp.
Aspalathus sp.
Begonia sp.
Betula sp.
Callitris sp.
Castanea sp.
Ceanothus sp.
Cichorium sp.
Cornus sp.
Epilobium sp
.
Erythroxylum sp.
Eucalyptus sp.
Eugenia sp.
Euphorbia sp.
Fagopyrum sp.
Fagus sp.
Fallopia sp.
Fragaria sp.
Ginkgo sp.
Gossypium sp.
Hamamelis sp.
Harungana sp.
Hydrophyllum sp.
Hypericum sp.
Illici
um sp.
Juglans sp.
Leonurus sp.
Liquidambar sp.
Lycopus sp.
Malus sp.
Marsdenia sp.
Mentha sp.
Olea sp.
Ononis sp.
Persicaria sp.
Phyllanthus sp.
Polygonum sp.
Potentilla sp.
Quercus sp.
Rheum sp.
Rhu
s sp.
Ribes sp.
Ricinus sp.
Rosa sp.
Salix sp.
Senecio sp.
Solidago sp.
Stevia sp.
Thuja sp.
Tilia sp.
Vaccinium sp.
Vincetoxicum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89346

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C34H47NO11
  cdxl220010282517572D

 49 55  0  0  1  0  0  0  0  0999 V2000
   -0.9841   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -0.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    2.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    3.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -3.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 44 45  1  0        0
 46 47  1  0        0
 48 49  1  0        0
  3 42  1  6        0
 13 44  1  0        0
 21 46  1  1        0
 15 48  1  6        0
  1  2  1  0        0
  1  6  1  0        0
  3  4  1  0        0
  5  7  1  6        0
  2  8  1  0        0
  1  9  1  1        0
  8 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
  6 13  1  1        0
  6 14  1  0        0
 14 10  1  0        0
  1 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 18 19  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 23 24  1  1        0
 24 25  1  0        0
 25 26  2  0        0
 25 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 27  1  0        0
 22 33  1  0        0
 20 34  1  6        0
 17 35  1  1        0
 35 36  1  0        0
 36 37  1  0        0
 36 38  2  0        0
 16  8  1  0        0
 19 39  1  0        0
 19 40  1  6        0
 22 40  1  6        0
 18 41  1  1        0
  4  5  1  0        0
  3  2  1  0        0
  2 19  1  0        0
  5  6  1  0        0
 18 17  1  0        0
M  END
>  <Reference Substance (en)>
Aconitine

>  <Product number>
89376

>  <CAS number>
302-27-2

>  <Molecular formula>
C34H47NO11

>  <Molecular weight>
645.75

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89376

>  <SMILES>
O[C@@H]1C[C@@H](C2(C3N4CC)[C@]([H])([C@H](C3[C@@]([C@]5([H])[C@@](C6)2[H])(OC(C)=O)[C@@H](O)[C@@H]([C@]6(O)[C@@H]5OC(C7=CC=CC=C7)=O)OC)OC)[C@](C4)1COC)OC

$$$$
C41H68O14
  cdxl220010282517572D

 60 67  0  0  1  0  0  0  0  0999 V2000
   -1.6641    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -0.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -0.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    4.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    4.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -3.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -4.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -4.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 11 15  1  6        0
 12 16  1  1        0
 10 17  1  1        0
  5 18  1  1        0
  9 18  1  1        0
  6 19  1  6        0
  7 20  1  6        0
  2 21  1  1        0
 22 23  1  0        0
 22 27  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 21 25  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 22 30  1  6        0
 25 31  1  6        0
 11 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 12  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 35  1  0        0
 33 40  1  1        0
 37 41  1  1        0
 34 42  1  6        0
 35 43  1  6        0
 41 44  1  0        0
 41 45  1  0        0
 41 46  1  0        0
  3 47  1  0        0
  3 48  1  0        0
 20 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 49 55  1  6        0
 54 56  1  6        0
 52 57  1  6        0
 53 58  1  1        0
 51 59  1  1        0
 59 60  1  0        0
M  END
>  <Reference Substance (en)>
Astragaloside IV

>  <Product number>
89377

>  <CAS number>
84687-43-4

>  <Molecular formula>
C41H68O14

>  <Molecular weight>
784.99

>  <Synonyms>
Astrasieversianin XIV; Astraversianin XIV; Cyclosieversioside F

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89377

>  <SMILES>
C[C@]1(C[C@H](O)[C@]2([H])[C@]3(C)O[C@H](C(C)(C)O)CC3)[C@]4([H])C[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]6([H])C(C)(C)[C@@H](O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)CO7)CC[C@]6(C8)[C@]48
CC[C@@]12C

$$$$
C15H10O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5016    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 14 16  1  0        0
  4 17  1  0        0
  8 18  2  0        0
  7 19  2  0        0
M  END
>  <Reference Substance (en)>
Chrysophanol

>  <Product number>
89378

>  <CAS number>
481-74-3

>  <Molecular formula>
C15H10O4

>  <Molecular weight>
254.24

>  <Synonyms>
Chrysophanic acid; 1,8-Dihydroxy 3-methyl 9,10-anthraquinone; 3-Methylchrysazin

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Asphodelus sp.
Cassia sp.
Fallopia sp.
Harungana sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89378

>  <SMILES>
CC(C=C1O)=CC2=C1C(C3=C(O)C=CC=C3C2=O)=O

$$$$
C26H30O8
  cdxl220010282517572D

 37 43  0  0  1  0  0  0  0  0999 V2000
    2.1508    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -1.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -0.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3 16  1  0        0
 15  1  1  0        0
  4  5  1  0        0
  4  8  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  9  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 12  1  0        0
 17 10  1  0        0
 10 11  1  0        0
 17 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  1  1  0        0
 15 16  1  0        0
 15 17  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 15  1  6        0
  2 22  1  0        0
  2 23  1  0        0
 19 24  2  0        0
 16 25  1  1        0
  1 26  1  1        0
 17 27  1  1        0
 13 28  2  0        0
  8 29  1  1        0
  6 30  2  0        0
  7 31  1  6        0
  9 31  1  6        0
 12 32  1  6        0
  4 33  1  1        0
 36 37  1  0        0
 34 35  2  0        0
 33 34  1  0        0
 35 36  1  0        0
 37 33  2  0        0
M  END
>  <Reference Substance (en)>
Limonin

>  <Product number>
89379

>  <CAS number>
1180-71-8

>  <Molecular formula>
C26H30O8

>  <Molecular weight>
470.52

>  <Synonyms>
Citrolimonin; Dictamnolactone; Evodin; Obaculactone

>  <Class>
Isoprenoids

>  <Occurrence>
Citrus sp.
Dictamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89379

>  <SMILES>
CC1(C)[C@@](CC([C@@]2(C)[C@@]34[C@H](O4)C(O[C@@H](C5=COC=C5)[C@]3(C)CC[C@@]26[H])=O)=O)([H])[C@]67[C@@](CC(OC7)=O)([H])O1

$$$$
C30H48O3
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.8529   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    0.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -1.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 18 34  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
 21 26  1  0        0
 21 27  1  0        0
  6 28  1  6        0
  3 29  1  0        0
  3 30  1  0        0
  2 31  1  1        0
 14 32  1  6        0
  9 33  1  6        0
M  END
>  <Reference Substance (en)>
Oleanolic acid

>  <Product number>
89383

>  <CAS number>
508-02-1

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
Astrantiagenin C; Caryophyllin; Giganteumgenin C; Gledigenin 1; Virgaureagenin B

>  <Class>
Isoprenoids

>  <Occurrence>
Acacia sp.
Achyranthes sp.
Aerva sp.
Akebia sp.
Calendula sp.
Centaurium sp.
Corchorus sp.
Crataegus sp.
Eleutherococcus sp.
Epilobium sp.
Ficus sp.
Foeniculum sp.
Guaiacum sp.
Hedera sp.
Ilex sp.
Jac
aranda sp.
Lavandula sp.
Luffa sp.
Maytenus sp.
Melissa sp.
Myrtillocactus sp.
Nardostachys sp.
Nerium sp.
Olea sp.
Passiflora sp.
Polygala sp.
Putranjiva sp.
Rhododendron sp.
Rosa sp.
Rosmarinus sp.

Salvia sp.
Sambucus sp.
Satureja sp.
Shorea sp.
Strychnos sp.
Syzygium sp.
Terminalia sp.
Thymus sp.
Urtica sp.
Vaccinium sp.
Viscum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89383

>  <SMILES>
C[C@]12CC[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C23H28O11
  cdxl220010282517572D

 37 42  0  0  1  0  0  0  0  0999 V2000
    0.8609    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    0.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -2.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  6        0
  7 10  1  0        0
  8 11  1  6        0
  2 12  1  0        0
  1 13  1  0        0
  8 13  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 17 20  1  0        0
 20 21  1  0        0
 20 22  2  0        0
 21 23  1  0        0
  4 23  1  6        0
  1 24  1  6        0
  7 25  1  1        0
  2 25  1  1        0
 26 24  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 26 32  1  1        0
 27 33  1  1        0
 29 34  1  1        0
 28 35  1  6        0
 30 36  1  6        0
 36 37  1  0        0
M  END
>  <Reference Substance (en)>
Paeoniflorin

>  <Product number>
89384

>  <CAS number>
23180-57-6

>  <Molecular formula>
C23H28O11

>  <Molecular weight>
480.47

>  <Class>
Isoprenoids

>  <Occurrence>
Paeonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89384

>  <SMILES>
[H][C@]12O[C@]3(C)[C@](C4)(O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@]1(COC(C6=CC=CC=C6)=O)[C@]4([H])[C@@](O)(C3)O2

$$$$
C15H8O6
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.8601    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 12 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
  4 17  1  0        0
 14 18  1  0        0
M  END
>  <Reference Substance (en)>
Rhein

>  <Product number>
89385

>  <CAS number>
478-43-3

>  <Molecular formula>
C15H8O6

>  <Molecular weight>
284.23

>  <Synonyms>
Cassic acid; Chrysazin 3-carboxylic acid; Monorhein; Rheic acid; Rhubarb yellow

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Fallopia sp.
Haplopappus sp.
Polygonum sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89385

>  <SMILES>
O=C(C1=C2C=C(C=C1O)C(O)=O)C3=C(O)C=CC=C3C2=O

$$$$
C9H13NO2
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0852    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    0.4631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  3  9  1  0        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
M  END
>  <Reference Substance (en)>
Synephrine

>  <Product number>
89386

>  <CAS number>
94-07-5

>  <Molecular formula>
C9H13NO2

>  <Molecular weight>
167.21

>  <Synonyms>
Sympaethamine; Sympathol

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Citrus sp.
Evodia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89386

>  <SMILES>
OC(CNC)C1=CC=C(O)C=C1

$$$$
C16H18O6
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
    0.6879    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    1.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    1.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    1.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
  7 13  2  0        0
  2 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16  1  1  0        0
 15 17  1  6        0
 17 18  1  0        0
 17 19  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Cimifugin

>  <Product number>
89387

>  <CAS number>
37921-38-3

>  <Molecular formula>
C16H18O6

>  <Molecular weight>
306.32

>  <Synonyms>
Cimitin

>  <Class>
Phenylpropanes

>  <Occurrence>
Cimicifuga sp.
Saposhnikovia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89387

>  <SMILES>
OCC1=CC(C2=C(C(C[C@@H](C(C)(C)O)O3)=C3C=C2O1)OC)=O

$$$$
C30H48O3
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.5120   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -3.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -3.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
  3 34  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
  9 25  1  6        0
  5 26  1  1        0
 18 27  1  1        0
 17 28  1  1        0
 10 29  1  1        0
 14 30  1  6        0
  6 31  1  6        0
 22 32  1  1        0
 21 33  1  6        0
M  END
>  <Reference Substance (en)>
beta-Boswellic acid

>  <Product number>
89454

>  <CAS number>
631-69-6

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89454

>  <SMILES>
O[C@@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])[C@@H](C)[C@H](C)CC5)([H])[C@@]1(C)C(O)=O

$$$$
C14H20O7
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.4301    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 13 17  1  1        0
 11 18  1  1        0
 12 19  1  6        0
 14 20  1  6        0
 18 21  1  0        0
 15 10  1  1        0
M  END
>  <Reference Substance (en)>
Salidroside

>  <Product number>
89462

>  <CAS number>
10338-51-9

>  <Molecular formula>
C14H20O7

>  <Molecular weight>
300.31

>  <Synonyms>
Rhodioloside; Rhodosin; Tyrosol alpha-(beta-D-glucopyranoside)

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Cornus sp.
Rhodiola sp.
Salix sp.
Strychnos sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89462

>  <SMILES>
OC1=CC=C(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C21H21ClO11
  cdxl220010282517572D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -2.5032    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.8584    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    1.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -3.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    2.7492    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  6        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
M  CHG  2  10   1  33  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-galactoside chloride

>  <Product number>
89463

>  <CAS number>
27661-36-5

>  <Molecular formula>
C21H21O11Cl

>  <Molecular weight>
484.84

>  <Synonyms>
Ideain chloride

>  <Class>
Flavonoids

>  <Occurrence>
Arbutus sp.
Chaenomeles sp.
Cornus sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89463

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C30H42O7
  cdxl220010282517572D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -3.6713   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    0.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    2.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    2.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 12 15  2  0        0
  2 16  2  0        0
 14 17  1  6        0
  1 18  1  0        0
 10 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 13 23  1  1        0
  3 24  1  0        0
  3 25  1  0        0
 21 26  1  6        0
 22 27  1  0        0
 27 28  1  1        0
 27 29  1  0        0
 27 30  1  0        0
 29 31  1  0        0
 29 32  2  0        0
 31 33  2  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 22 38  1  6        0
  5 39  1  6        0
  9 40  1  1        0
M  END
>  <Reference Substance (en)>
Cucurbitacin I

>  <Product number>
89464

>  <CAS number>
2222-07-3

>  <Molecular formula>
C30H42O7

>  <Molecular weight>
514.66

>  <Synonyms>
Elatericin B

>  <Class>
Isoprenoids

>  <Occurrence>
Bryonia sp.
Citrullus sp.
Gratiola sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89464

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C=C(O)C(C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]4([H])C(C(/C=C/C(O)(C)C)=O)(C)O)[C@]4(C)C1)=O

$$$$
C6H11NO3S
  cdxl220010282517572D

 11 10  0  0  1  0  0  0  0  0999 V2000
   -2.4984   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.1994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  6  9  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  4  7  2  0        0
  6  8  1  6        0
M  END
>  <Reference Substance (en)>
L-(±)-Alliin

>  <Product number>
89470

>  <CAS number>
17795-26-5

>  <Molecular formula>
C6H11NO3S

>  <Molecular weight>
177.22

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Allium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89470

>  <SMILES>
C=CCS(C[C@H](N)C(O)=O)=O

$$$$
C20H20O14
  cdxl220010282517572D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -0.7639   -0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -0.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    3.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421   -1.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -3.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  4        0
  5  7  1  1        0
  2  8  1  1        0
  7  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 16 18  1  0        0
 15 19  1  0        0
 14 20  1  0        0
  8 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 23  1  0        0
  1 30  1  6        0
  2 31  1  6        0
 28 32  1  0        0
 27 33  1  0        0
 26 34  1  0        0
M  END
>  <Reference Substance (en)>
Hamamelitannin

>  <Product number>
89473

>  <CAS number>
469-32-9

>  <Molecular formula>
C20H20O14

>  <Molecular weight>
484.37

>  <Synonyms>
2',5'-Di-O-galloyl D-hamamelose

>  <Class>
Tannins

>  <Occurrence>
Castanea sp.
Hamamelis sp.
Sanguisorba sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89473

>  <SMILES>
OC1[C@](COC(C2=CC(O)=C(O)C(O)=C2)=O)(O)[C@H](O)[C@@H](COC(C3=CC(O)=C(O)C(O)=C3)=O)O1

$$$$
C66H104O9
  cdxl220010282517572D

 75 75  0  0  0  0  0  0  0  0999 V2000
   -6.4291    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465   -0.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219    3.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1381    3.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    3.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    3.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    3.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916    1.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200    1.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -3.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841   -3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841   -3.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -3.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -4.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -4.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  3 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 46 47  2  0        0
 46 48  1  0        0
 28 46  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 26  1  0        0
 27 32  1  0        0
 29 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 73 74  2  0        0
 73 75  1  0        0
 64 73  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  2  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 62 63  2  0        0
 63 64  1  0        0
 64 65  2  0        0
 65 66  1  0        0
 66 67  2  0        0
 67 62  1  0        0
 63 68  1  0        0
 65 69  1  0        0
 69 70  1  0        0
 70 71  1  0        0
 71 72  1  0        0
 72 49  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgolic acids RN

>  <Product number>
89480

>  <CAS number>
-

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89480

>  <SMILES>
#NV

$$$$
C14H12O5
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.7008    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0        0
 18 19  1  0        0
  8 16  1  0        0
  7 18  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  9  1  0        0
  3 14  2  0        0
  1 15  1  0        0
M  END
>  <Reference Substance (en)>
Khellin

>  <Product number>
89481

>  <CAS number>
82-02-0

>  <Molecular formula>
C14H12O5

>  <Molecular weight>
260.25

>  <Class>
Phenylpropanes

>  <Occurrence>
Ammi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89481

>  <SMILES>
O=C1C=C(C)OC2=C1C(OC)=C(C=CO3)C3=C2OC

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.5025   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 14 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Acacetin

>  <Product number>
89482

>  <CAS number>
480-44-4

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
Apigenin 4'-methyl ether; Buddleoflavonol; 5,7-Dihydroxy 4'-methoxyflavone; Linarigenin; 4'-Methylapigenin

>  <Class>
Flavonoids

>  <Occurrence>
Ammi sp.
Dendranthema sp.
Lavandula sp.
Tanacetum sp.
Teucrium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89482

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(C=C3)OC)=C1

$$$$
C27H45NO3
  cdxl220010282517572D

 39 44  0  0  1  0  0  0  0  0999 V2000
    0.8115   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    1.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -2.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  5  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  6  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  7 15  1  1        0
  5 16  1  1        0
  7 17  1  6        0
  2 18  1  6        0
  1 19  1  6        0
 10 20  1  6        0
 13 21  1  1        0
  6 22  1  6        0
  1 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  2  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 26 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 27  1  0        0
 32 34  1  1        0
 26 35  1  1        0
 27 36  1  6        0
 24 37  1  6        0
 28 38  1  6        0
 25 39  1  1        0
M  END
>  <Reference Substance (en)>
Peimine

>  <Product number>
89486

>  <CAS number>
23496-41-5

>  <Molecular formula>
C27H45NO3

>  <Molecular weight>
431.66

>  <Synonyms>
Dihydroisoimperialine; Verticine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Fritillaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89486

>  <SMILES>
O[C@@]1(C)[C@@]2([H])CC[C@]3([H])[C@@]([H])(C[C@@]4([H])[C@@]3([H])C[C@H](O)[C@]5([H])[C@]4(C)CC[C@H](O)C5)[C@]2([H])CN6[C@@]1([H])CC[C@H](C)C6

$$$$
C20H18ClNO4
  cdxl220010282517572D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.4462   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.8637    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -1.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -1.5059    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  3 22  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 18  2  0        0
 17 16  2  0        0
 16 13  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  CHG  2  10   1  26  -1
M  END
>  <Reference Substance (en)>
Berberine chloride dihydrate

>  <Product number>
89487

>  <CAS number>
5956-60-5

>  <Molecular formula>
C20H18NO4Cl × 2 H2O

>  <Molecular weight>
407.85

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anamirta sp.
Aquilegia sp.
Berberis sp.
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Hydrastis sp.
Mahonia sp.
Sanguinaria sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89487

>  <SMILES>
COC1=C(C=[N+](CCC2=C3C=C4C(OCO4)=C2)C3=C5)C5=CC=C1OC.[Cl-]

$$$$
C29H40N2O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
    1.0551    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    2.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 32 33  1  0        0
 34 35  1  0        0
 36 37  1  0        0
 12 30  1  0        0
 13 32  1  0        0
 27 34  1  0        0
 26 36  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  2  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
  6 15  1  1        0
  4 16  1  1        0
 16 17  1  0        0
  1 18  1  6        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 24  1  0        0
 19 29  1  1        0
M  END
>  <Reference Substance (en)>
Emetine dihydrochloride

>  <Product number>
89489

>  <CAS number>
316-42-7

>  <Molecular formula>
C29H40N2O4 × 2 HCl

>  <Molecular weight>
553.57

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cephaelis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89489

>  <SMILES>
[H][C@@]12C[C@H](C[C@@]3([H])NCCC(C=C4OC)=C3C=C4OC)[C@@H](CC)CN1CCC5=C2C=C(C(OC)=C5)OC

$$$$
C21H22ClNO4
  cdxl220010282517572D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.4916   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.0376    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -0.9751    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 17 19  1  0        0
 16 21  1  0        0
  2 23  1  0        0
  3 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  CHG  2  10   1  27  -1
M  END
>  <Reference Substance (en)>
Palmatine chloride

>  <Product number>
89490

>  <CAS number>
10605-02-4

>  <Molecular formula>
C21H22NO4Cl

>  <Molecular weight>
387.86

>  <Synonyms>
Fibrauretin chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anamirta sp.
Berberis sp.
Corydalis sp.
Jateorhiza sp.
Mahonia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89490

>  <SMILES>
COC1=CC2=C(C=C1OC)CC[N+]3=CC4=C(C(OC)=CC=C4C=C32)OC.[Cl-]

$$$$
C4H6N2O2
  cdxl220010282517572D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.5335   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  2  6  1  0        0
  6  7  1  0        0
  5  8  2  0        0
M  END
>  <Reference Substance (en)>
Muscimol

>  <Product number>
89495

>  <CAS number>
2763-96-4

>  <Molecular formula>
C4H6N2O2

>  <Molecular weight>
114.10

>  <Synonyms>
Agarine; Pantherine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Amanita sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89495

>  <SMILES>
NCC(ON1)=CC1=O

$$$$
C9H8O3
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.7820   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -1.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
  9 10  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  2  0        0
M  END
>  <Reference Substance (en)>
trans-p-Coumaric acid

>  <Product number>
89498

>  <CAS number>
501-98-4

>  <Molecular formula>
C9H8O3

>  <Molecular weight>
164.16

>  <Synonyms>
trans-4-Hydroxycinnamic acid; (E)-3-(4-Hydroxyphenyl)acrylic acid; Naringeninic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Agropyron sp.
Ailanthus sp.
Anagallis sp.
Ananas sp.
Apium sp.
Aristolochia sp.
Avena sp.
Bupleurum sp.
Calendula sp.
Calluna sp.
Camellia sp.
Catalpa sp.
Cichorium sp.
Cinnamomum sp.
Cit
rus sp.
Cocos sp.
Consolida sp.
Curcuma sp.
Cyamopsis sp.
Dracunculus sp.
Drimys sp.
Ephedra sp.
Euphorbia sp.
Hedera sp.
Hippophae sp.
Humulus sp.
Hypoxis sp.
Illicium sp.
Lamium sp.
Larix sp.
Linum 
sp.
Lycopodium sp.
Lycopus sp.
Malus sp.
Melissa sp.
Mentha sp.
Musa sp.
Oenothera sp.
Olea sp.
Ononis sp.
Orchis sp.
Persicaria sp.
Phyllanthus sp.
Platanus sp.
Polygonum sp.
Potentilla sp.
Pterocarp
us sp.
Punica sp.
Rheum sp.
Rhododendron sp.
Ricinus sp.
Rosa sp.
Rosmarinus sp.
Salvia sp.
Sambucus sp.
Sanguisorba sp.
Scrophularia sp.
Secale sp.
Sesamum sp.
Sinapis sp.
Solanum sp.
Syzygium sp.
Te
coma sp.
Tilia sp.
Trifolium sp.
Trigonella sp.
Urtica sp.
Verbascum sp.
Vitis sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89498

>  <SMILES>
OC1=CC=C(/C=C/C(O)=O)C=C1

$$$$
C15H10O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1343    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 11 16  2  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  8 19  1  0        0
  7 20  2  0        0
M  END
>  <Reference Substance (en)>
Galangin

>  <Product number>
89505

>  <CAS number>
548-83-4

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Norizalpinin; 3,5,7-Trihydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Achyrocline sp.
Callitris sp.
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89505

>  <SMILES>
OC1=CC2=C(C(C(O)=C(C3=CC=CC=C3)O2)=O)C(O)=C1

$$$$
C21H21ClO12
  cdxl220010282517572D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -2.5031    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.4488    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -3.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    2.3395    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  6        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
 15 33  1  0        0
M  CHG  2  10   1  34  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-galactoside chloride

>  <Product number>
89506

>  <CAS number>
28500-00-7

>  <Molecular formula>
C21H21O12Cl

>  <Molecular weight>
500.84

>  <Synonyms>
Empetrin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Arbutus sp.
Cornus sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89506

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)C=C1O.[Cl-]

$$$$
C12H16O7
  cdxl220010282517572D

 19 20  0  0  1  0  0  0  0  0999 V2000
    0.9718   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -1.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    0.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -0.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    1.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    2.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  6  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 11 15  1  1        0
  9 16  1  1        0
 10 17  1  6        0
 12 18  1  6        0
 16 19  1  0        0
 13  8  1  1        0
M  END
>  <Reference Substance (en)>
Arbutin

>  <Product number>
89510

>  <CAS number>
497-76-7

>  <Molecular formula>
C12H16O7

>  <Molecular weight>
272.26

>  <Synonyms>
Hydroquinone beta-D-glucopyranoside; 
p-Hydroxyphenyl beta-D-glucoside

>  <Class>
Quinones

>  <Occurrence>
Antennaria sp.
Arbutus sp.
Arctostaphylos sp.
Bergenia sp.
Calluna sp.
Chimaphila sp.
Erica sp.
Origanum sp.
Picrasma sp.
Rhododendron sp.
Sedum sp.
Vaccinium sp.
Viburnum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89510

>  <SMILES>
OC1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C21H21NO6
  cdxl220010282517572D

 30 34  0  0  1  0  0  0  0  0999 V2000
    0.0309   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -2.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    1.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0        0
 29 30  1  0        0
 25 27  1  0        0
 24 29  1  0        0
  2  3  2  0        0
  2  4  1  0        0
  4  7  2  0        0
  6  5  2  0        0
  5  3  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11  1  1  0        0
 10 12  1  0        0
 11 13  1  1        0
  1 14  1  6        0
  3 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  2  1  0        0
  1 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  1  1  0        0
 18 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 19  1  0        0
 20 26  2  0        0
M  END
>  <Reference Substance (en)>
Hydrastine

>  <Product number>
89511

>  <CAS number>
118-08-1

>  <Molecular formula>
C21H21NO6

>  <Molecular weight>
383.40

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Hydrastis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89511

>  <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2[C@]1([H])[C@@]4(C(C=CC(OC)=C5OC)=C5C(O4)=O)[H]

$$$$
C16H20O10
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -3.2082    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  2  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  1        0
 11 12  2  0        0
  3 13  2  0        0
  9 14  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 15 21  1  6        0
 20 22  1  6        0
 18 23  1  6        0
 17 24  1  1        0
 19 25  1  1        0
 24 26  1  0        0
M  END
>  <Reference Substance (en)>
Gentiopicroside

>  <Product number>
89512

>  <CAS number>
20831-76-9

>  <Molecular formula>
C16H20O9

>  <Molecular weight>
356.33

>  <Synonyms>
Gentiopicrin

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurium sp.
Gentiana sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89512

>  <SMILES>
C=C[C@@H]1C2=CCOC(C2=CO[C@H]1O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=O

$$$$
C16H22O10
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -3.2089    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  2  0        0
  5 12  1  6        0
 10 13  1  1        0
 13 14  2  0        0
  9 15  1  6        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 16 22  1  1        0
 17 23  1  1        0
 19 24  1  1        0
 18 25  1  6        0
 20 26  1  6        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Swertiamarine

>  <Product number>
89513

>  <CAS number>
17388-39-5

>  <Molecular formula>
C16H22O10

>  <Molecular weight>
374.35

>  <Synonyms>
Swertiamaroside

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurium sp.
Gentiana sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89513

>  <SMILES>
O=C1OCC[C@]2(O)C1=CO[C@@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H]2C=C

$$$$
C28H48O
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -3.7112   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
  5 19  1  1        0
  9 20  1  1        0
 12 21  1  1        0
 17 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  0        0
 25 29  1  1        0
 10 30  1  6        0
 11 31  1  6        0
 17 32  1  6        0
 22 33  1  6        0
M  END
>  <Reference Substance (en)>
Campesterol

>  <Product number>
89514

>  <CAS number>
474-62-4

>  <Molecular formula>
C28H48O

>  <Molecular weight>
400.68

>  <Synonyms>
Campesterin; 24alpha-Methylcholesterol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Aesculus sp.
Aleurites sp.
Anacyclus sp.
Arctium sp.
Asphodelus sp.
Brassica sp.
Calendula sp.
Canna sp.
Cardiospermum sp.
Cassia sp.
Casuarina sp.
Centaurium sp.
Citrus sp.
Commiphora sp.
C
ucurbita sp.
Dendranthema sp.
Euphorbia sp.
Fraxinus sp.
Ginkgo sp.
Glycine sp.
Hedera sp.
Helianthus sp.
Illicium sp.
Ilex sp.
Jatropha sp.
Lactuca sp.
Larix sp.
Lindera sp.
Lupinus sp.
Lycium sp.
Ly
copodium sp.
Mallotus sp.
Marchantia sp.
Musa sp.
Myristica sp.
Olea sp.
Ononis sp.
Persea sp.
Quercus sp.
Rehmannia sp.
Ruscus sp.
Sambucus sp.
Sesamum sp.
Shorea sp.
Silybum sp.
Sinapis sp.
Syzygium
 sp.
Tanacetum sp.
Taraxacum sp.
Triticum sp.
Tussilago sp.
Ulmus sp.
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89514

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CC[C@@H](C)C(C)C

$$$$
C10H8O4
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4294    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0        0
  2 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  1 12  1  0        0
M  END
>  <Reference Substance (en)>
Scopoletin

>  <Product number>
89516

>  <CAS number>
92-61-5

>  <Molecular formula>
C10H8O4

>  <Molecular weight>
192.17

>  <Synonyms>
Buxuletin; Chrysatropic acid; Escopoletin; Esculetin 6-methyl ether; Gelseminic acid; 7-Hydroxy 6-methoxycoumarin; 6-Methylesculetin; Murrayetin

>  <Class>
Phenylpropanes

>  <Occurrence>
Achillea sp.
Aesculus sp.
Anethum sp.
Angelica sp.
Apium sp.
Artemisia sp.
Atractylodes sp.
Atropa sp.
Avena sp.
Baptisia sp.
Bidens sp.
Calendula sp.
Capsicum sp.
Chamaemelum sp.
Chrysanthemum sp.
Ci
chorium sp.
Coriandrum sp.
Datura sp.
Dictamnus sp.
Euphorbia sp.
Ficus sp.
Foeniculum sp.
Fraxinus sp.
Galium sp.
Gelsemium sp.
Glycyrrhiza sp.
Heracleum sp.
Ipomoea sp.
Leucanthemum sp.
Lycium sp.
M
elilotus sp.
Mentzelia sp.
Morinda sp.
Olea sp.
Passiflora sp.
Picrasma sp.
Pimpinella sp.
Polygonum sp.
Potentilla sp.
Sapium sp.
Solanum sp.
Stellera sp.
Sterculia sp.
Tanacetum sp.
Trigonella sp.
U
rtica sp.
Viburnum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89516

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O)C=C2O1

$$$$
C10H20O
  cdxl220010282517572D

 11 11  0  0  1  0  0  0  0  0999 V2000
   -1.0696   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2  7  1  1        0
  5  8  1  6        0
  8  9  1  0        0
  8 10  1  0        0
  6 11  1  1        0
M  END
>  <Reference Substance (en)>
(-)-Menthol

>  <Product number>
89517

>  <CAS number>
2216-51-5

>  <Molecular formula>
C10H20O

>  <Molecular weight>
156.27

>  <Synonyms>
Levomenthol

>  <Class>
Isoprenoids

>  <Occurrence>
Mentha sp.
Ruta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89517

>  <SMILES>
C[C@H]1C[C@@H](O)[C@H](C(C)C)CC1

$$$$
C4H6N4O3
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.3236   -0.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    0.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  3  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  2 10  2  0        0
  5 11  2  0        0
M  END
>  <Reference Substance (en)>
Allantoin

>  <Product number>
89518

>  <CAS number>
97-59-6

>  <Molecular formula>
C4H6N4O3

>  <Molecular weight>
158.12

>  <Synonyms>
Cordianine; Glyoxyldiureide; 5-Ureidohydantoin

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Acer sp.
Aesculus sp.
Anchusa sp.
Aristolochia sp.
Borago sp.
Calendula sp.
Lithospermum sp.
Platanus sp.
Pulmonaria sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89518

>  <SMILES>
NC(NC(N1)C(NC1=O)=O)=O

$$$$
C18H27NO3
  cdxl220010282517572D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.9263   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  1 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  1  0        0
  9 18  2  0        0
  2 19  1  0        0
 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Capsaicin

>  <Product number>
89520

>  <CAS number>
404-86-4

>  <Molecular formula>
C18H27NO3

>  <Molecular weight>
305.42

>  <Synonyms>
8-Methyl N-vanillyl 6-nonenamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89520

>  <SMILES>
CC(C)/C=C/CCCCC(NCC1=CC(OC)=C(O)C=C1)=O

$$$$
C15H14O3
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.8618    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
  7 12  2  0        0
  9 13  1  0        0
 13 14  1  0        0
  8 15  1  0        0
 14 16  2  0        0
 16 17  1  0        0
 16 18  1  0        0
M  END
>  <Reference Substance (en)>
Lapachol

>  <Product number>
89521

>  <CAS number>
84-79-7

>  <Molecular formula>
C15H14O3

>  <Molecular weight>
242.28

>  <Class>
Quinones

>  <Occurrence>
Catalpa sp.
Tabebuia sp.
Tecoma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89521

>  <SMILES>
O=C1C2=CC=CC=C2C(C(O)=C1CC=C(C)C)=O

$$$$
C22H34O3
  cdxl220010282517572D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -5.7675    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0523   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4849   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  1  0        0
  3 23  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgolic acid C15:1

>  <Product number>
89522

>  <CAS number>
22910-60-7

>  <Molecular formula>
C22H34O3

>  <Molecular weight>
346.51

>  <Synonyms>
22:1-?7-Anacardic acid; Anacardic acid monoene; Ginkgolic acid I; 6-(8Z)-Pentadecenylsalicylic acid; Romanicardic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89522

>  <SMILES>
OC1=CC=CC(CCCCCCC/C=C\CCCCCC)=C1C(O)=O

$$$$
C22H22O8
  cdxl220010282517572D

 32 36  0  0  1  0  0  0  0  0999 V2000
    1.4927   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -3.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -0.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0        0
 29 30  1  0        0
 31 32  1  0        0
 13 27  1  0        0
 14 29  1  0        0
 15 31  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  5  2  2  0        0
  1  6  2  0        0
  6  8  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8  9  1  0        0
  9  4  1  0        0
  3 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 10 17  1  6        0
  4 18  1  1        0
  3 19  1  6        0
  2 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  1  1  0        0
  4 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  3  1  0        0
 23 26  2  0        0
M  END
>  <Reference Substance (en)>
Podophyllotoxin

>  <Product number>
89523

>  <CAS number>
518-28-5

>  <Molecular formula>
C22H22O8

>  <Molecular weight>
414.41

>  <Class>
Phenylpropanes

>  <Occurrence>
Callitris sp.
Juniperus sp.
Podophyllum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89523

>  <SMILES>
O[C@H]([C@]1([H])[C@]([H])(C(OC1)=O)[C@@H]2C3=CC(OC)=C(C(OC)=C3)OC)C4=C2C=C5C(OCO5)=C4

$$$$
C19H14ClNO4
  cdxl220010282517572D

 25 29  0  0  0  0  0  0  0  0999 V2000
    2.6712   -1.3919    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.8312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -0.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  4  5  2  0        0
  2  6  1  0        0
  6  9  2  0        0
  8  7  2  0        0
  7  3  1  0        0
  8  9  1  0        0
  8 12  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 13  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 17  2  0        0
 16 15  2  0        0
 15 12  1  0        0
 16 17  1  0        0
 17  5  1  0        0
  4 18  1  0        0
 18 19  2  0        0
 19 16  1  0        0
  5 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  4  1  0        0
  3 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  2  1  0        0
M  CHG  2   1  -1  13   1
M  END
>  <Reference Substance (en)>
Coptisin chloride

>  <Product number>
89524

>  <CAS number>
6020-18-4

>  <Molecular formula>
C19H14NO4Cl

>  <Molecular weight>
355.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aquilegia sp.
Chelidonium sp.
Corydalis sp.
Eschscholzia sp.
Papaver sp.
Sanguinaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89524

>  <SMILES>
C12=C(OCO2)C=C3C(CC[N+]4=C3C=C5C(C(OCO6)=C6C=C5)=C4)=C1.[Cl-]

$$$$
C20H22O6
  cdxl220010282517572D

 28 31  0  0  1  0  0  0  0  0999 V2000
    0.3872   -0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -0.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
 27 28  1  0        0
 19 25  1  0        0
 13 27  1  0        0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  6 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  6        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 14 23  1  0        0
 20 24  1  0        0
M  END
>  <Reference Substance (en)>
(+)-Pinoresinol

>  <Product number>
89525

>  <CAS number>
487-36-5

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Phenylpropanes

>  <Occurrence>
Daphne sp.
Liriodendron sp.
Picea sp.
Pinellia sp.
Pinus sp.
Stellera sp.
Wikstroemia sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89525

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O)C=C3)OC[C@]1([H])[C@@H](C4=CC(OC)=C(O)C=C4)OC2

$$$$
C42H68O13
  cdxl220010282517572D

 60 67  0  0  1  0  0  0  0  0999 V2000
   -0.3884   -1.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573    3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -0.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    1.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -2.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -2.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  2  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 22 25  1  0        0
  4 26  1  0        0
 26 27  1  0        0
  6 28  1  1        0
  4 29  1  1        0
 17 30  1  1        0
 18 31  1  1        0
 14 32  1  1        0
 19 33  1  1        0
 15 34  1  6        0
 10 35  1  6        0
  7 36  1  6        0
 32 33  1  0        0
 11 37  1  1        0
  3  1  1  1        0
  1 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  1        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 41 51  1  1        0
 40 52  1  1        0
 43 53  1  6        0
 38 54  1  6        0
 47 55  1  1        0
 55 56  1  0        0
 48 57  1  6        0
 49 58  1  1        0
 50 59  1  6        0
 45 60  1  6        0
M  END
>  <Reference Substance (en)>
Saikosaponin A

>  <Product number>
89526

>  <CAS number>
20736-09-8

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Synonyms>
Salikosaponin A

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89526

>  <SMILES>
CC1(C)CC[C@]23[C@@H](O)C[C@@]4(C)[C@]5(C)CC[C@@]6([H])[C@@](CO)(C)[C@@H](O[C@]7([H])O[C@H](C)[C@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)CC[C@]6(C)[C@@]5([H])C=C[C@]4(OC3)[C@]2
([H])C1

$$$$
C42H68O13
  cdxl220010282517572D

 60 67  0  0  1  0  0  0  0  0999 V2000
   -0.3884   -1.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573    3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8114    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    1.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -1.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479   -0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371   -0.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    1.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -2.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -2.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  2  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 22 25  1  0        0
  4 26  1  0        0
 26 27  1  0        0
  6 28  1  1        0
  4 29  1  1        0
 17 30  1  6        0
 18 31  1  1        0
 14 32  1  1        0
 19 33  1  1        0
 15 34  1  6        0
 10 35  1  6        0
  7 36  1  6        0
 32 33  1  0        0
 11 37  1  1        0
  3  1  1  1        0
  1 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 42 44  1  1        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 41 51  1  1        0
 40 52  1  1        0
 43 53  1  6        0
 38 54  1  6        0
 47 55  1  1        0
 55 56  1  0        0
 48 57  1  6        0
 49 58  1  1        0
 50 59  1  6        0
 45 60  1  6        0
M  END
>  <Reference Substance (en)>
Saikosaponin D

>  <Product number>
89527

>  <CAS number>
20874-52-6

>  <Molecular formula>
C42H68O13

>  <Molecular weight>
781.00

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89527

>  <SMILES>
CC1(C)CC[C@]23[C@H](O)C[C@@]4(C)[C@]5(C)CC[C@@]6([H])[C@@](CO)(C)[C@@H](O[C@]7([H])O[C@H](C)[C@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)CC[C@]6(C)[C@@]5([H])C=C[C@]4(OC3)[C@]2(
[H])C1

$$$$
C16H12O4
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8577    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 14 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
M  END
>  <Reference Substance (en)>
Formononetin

>  <Product number>
89528

>  <CAS number>
485-72-3

>  <Molecular formula>
C16H12O4

>  <Molecular weight>
268.27

>  <Synonyms>
Biochanin B; Daidzein 4'-methyl ether; Formonetin; Formononetol; 7-Hydroxy 4'-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Astragalus sp.
Baptisia sp.
Glycine sp.
Glycyrrhiza sp.
Myroxylon sp.
Ononis sp.
Pterocarpus sp.
Trifolium sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89528

>  <SMILES>
O=C1C2=CC=C(O)C=C2OC=C1C3=CC=C(C=C3)OC

$$$$
C30H48O3
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8521   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  2 19  1  1        0
 17 20  1  6        0
 18 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 17  1  0        0
 23 24  1  6        0
 24 25  2  0        0
 24 26  1  0        0
 14 27  1  6        0
  9 28  1  6        0
  6 29  1  6        0
  3 30  1  0        0
  3 31  1  0        0
  5 32  1  1        0
 10 33  1  1        0
 13 34  1  1        0
M  END
>  <Reference Substance (en)>
Betulinic acid

>  <Product number>
89529

>  <CAS number>
472-15-1

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
Betulic acid; Lupatic acid; Mairin

>  <Class>
Isoprenoids

>  <Occurrence>
Ailanthus sp.
Aleurites sp.
Arbutus sp.
Betula sp.
Castanea sp.
Ceanothus sp.
Centella sp.
Cornus sp.
Eryngium sp.
Glycyrrhiza sp.
Gratiola sp.
Gypsophila sp.
Harungana sp.
Hydnocarpus sp.
Lavandula s
p.
Melaleuca sp.
Melissa sp.
Menyanthes sp.
Morus sp.
Nerium sp.
Olea sp.
Origanum sp.
Phyllanthus sp.
Platanus sp.
Punica sp.
Sanguisorba sp.
Syzygium sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89529

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]([C@]45[H])([H])[C@@]3(C)CC[C@]4(CC[C@H]5C(C)=C)C(O)=O)([H])C1(C)C

$$$$
C20H20ClNO4
  cdxl220010282517572D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.4965   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -1.0359    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    2.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -1.8339    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 17 20  1  0        0
  3 22  1  0        0
  2 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
M  CHG  2  10   1  26  -1
M  END
>  <Reference Substance (en)>
Jatrorrhizine chloride

>  <Product number>
89530

>  <CAS number>
6681-15-8

>  <Molecular formula>
C20H20NO4Cl

>  <Molecular weight>
373.84

>  <Synonyms>
Neprotine chloride; Yatrorhizine chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Berberis sp.
Corydalis sp.
Jateorhiza sp.
Mahonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89530

>  <SMILES>
OC(C(OC)=C1)=CC2=C1C3=CC4=CC=C(C(OC)=C4C=[N+]3CC2)OC.[Cl-]

$$$$
C27H34O11
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
    2.8168   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -2.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -2.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    0.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    1.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    2.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937   -0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021   -1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -2.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0        0
 35 36  1  0        0
 37 38  1  0        0
  4 33  1  0        0
  3 35  1  0        0
 16 37  1  0        0
  7  1  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  9  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 18 20  1  0        0
 20 13  1  6        0
 12  7  1  1        0
 15  8  1  0        0
  9 21  2  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  1        0
 22 29  1  1        0
 23 30  1  6        0
 25 31  1  6        0
 29 32  1  0        0
 26  8  1  1        0
M  END
>  <Reference Substance (en)>
Arctiin

>  <Product number>
89531

>  <CAS number>
20362-31-6

>  <Molecular formula>
C27H34O11

>  <Molecular weight>
534.56

>  <Synonyms>
Arctigenin 4-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Arctium sp.
Cirsium sp.
Cnicus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89531

>  <SMILES>
O=C1OC[C@H](CC2=CC(OC)=C(C=C2)OC)[C@H]1CC3=CC=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=C3

$$$$
C27H34O11
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
   -0.7884   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -1.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    1.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -1.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3542   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0        0
 37 38  1  0        0
 39 40  1  0        0
 20 35  1  0        0
 19 37  1  0        0
 13 39  1  0        0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  6 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  1        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 14 23  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 28 30  1  6        0
 26 31  1  6        0
 25 32  1  1        0
 27 33  1  1        0
 30 34  1  0        0
 24 23  1  6        0
M  END
>  <Reference Substance (en)>
Phillyrin

>  <Product number>
89532

>  <CAS number>
487-41-2

>  <Molecular formula>
C27H34O11

>  <Molecular weight>
534.56

>  <Synonyms>
Forsythin; Phillyroside; Phyllyrin

>  <Class>
Phenylpropanes

>  <Occurrence>
Chionanthus sp.
Forsythia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89532

>  <SMILES>
[H][C@@]12[C@H](C3=CC(OC)=C(C=C3)OC)OC[C@]1([H])[C@@H](C4=CC(OC)=C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C4)OC2

$$$$
C27H43NO3
  cdxl220010282517572D

 39 44  0  0  1  0  0  0  0  0999 V2000
    0.8115   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    1.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -2.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -1.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  5  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  6  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  7 15  1  1        0
  5 16  1  1        0
  7 17  1  6        0
  2 18  1  6        0
  1 19  1  6        0
 10 20  1  6        0
 13 21  1  1        0
  6 22  1  6        0
  1 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  2  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 26 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 27  1  0        0
 32 34  1  1        0
 26 35  1  1        0
 27 36  1  6        0
 24 37  1  6        0
 28 38  2  0        0
 25 39  1  1        0
M  END
>  <Reference Substance (en)>
Peiminine

>  <Product number>
89533

>  <CAS number>
18059-10-4

>  <Molecular formula>
C27H43NO3

>  <Molecular weight>
429.65

>  <Synonyms>
Fritillarine; Osnovanine; Raddeanine; Verticinone

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Fritillaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89533

>  <SMILES>
O[C@@]1(C)[C@@]2([H])CC[C@]3([H])[C@@]([H])(C[C@@]([C@]4(C)[C@]5([H])C[C@@H](O)CC4)([H])[C@@]3([H])CC5=O)[C@]2([H])CN6[C@@]1([H])CC[C@H](C)C6

$$$$
C45H38O18
  cdxl220010282517572D

 63 71  0  0  1  0  0  0  0  0999 V2000
    1.0635    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    2.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    3.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    4.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -3.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -2.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -3.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -3.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    1.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3 16  2  0        0
 16  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  6  7  1  0        0
  6  9  1  0        0
  7  8  1  0        0
  8 11  1  0        0
 10  9  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  6 16  1  6        0
  1 17  1  0        0
  5 18  1  0        0
 14 19  1  0        0
 12 20  1  0        0
  7 21  1  6        0
  8 22  1  1        0
 23 24  2  0        0
 24 25  1  0        0
 25 28  2  0        0
 27 26  2  0        0
 26 23  1  0        0
 27 28  1  0        0
 27 32  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 31 33  1  6        0
 37 39  1  0        0
 36 40  1  0        0
 25 41  1  0        0
 30 42  1  6        0
 23 43  1  0        0
 44 45  2  0        0
 45 46  1  0        0
 46 48  2  0        0
 47 22  2  0        0
 22 44  1  0        0
 47 48  1  0        0
 47 52  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 53 54  2  0        0
 54 55  1  0        0
 55 56  2  0        0
 56 57  1  0        0
 57 58  2  0        0
 58 53  1  0        0
 51 53  1  6        0
 57 59  1  0        0
 56 60  1  0        0
 46 61  1  0        0
 50 62  1  6        0
 49 26  1  1        0
 44 63  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin C1

>  <Product number>
89537

>  <CAS number>
37064-30-5

>  <Molecular formula>
C45H38O18

>  <Molecular weight>
866.79

>  <Synonyms>
Cinnamtannin A1; (-)-Epicatechin (4beta-8)-(-)-epicatechin (4beta-8)-(-)-epicatechin; Proanthocyanidin C1

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Malus sp.
Theobroma sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89537

>  <SMILES>
OC1=CC=C([C@@H]2[C@H](O)[C@@H](C3=C4C([C@H](C5=C6C(C[C@@H](O)[C@@H](C7=CC=C(O)C(O)=C7)O6)=C(O)C=C5O)[C@@H](O)[C@@H](C8=CC=C(O)C(O)=C8)O4)=C(O)C=C3O)C(C(O)=CC(O)=C9)=C9O2)C=C1O

$$$$
C14H12O3
  cdxl220010282517572D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.4955    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
  3 16  1  0        0
  1 17  1  0        0
M  END
>  <Reference Substance (en)>
trans-Resveratrol

>  <Product number>
89539

>  <CAS number>
501-36-0

>  <Molecular formula>
C14H12O3

>  <Molecular weight>
228.25

>  <Synonyms>
3,4',5-Stilbenetriol; trans-3,4',5-Trihydroxystilbene

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Fallopia sp.
Picea sp.
Polygonum sp.
Trifolium sp.
Veratrum sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89539

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C2=CC(O)=CC(O)=C2

$$$$
C30H48O3
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.8538   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -2.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -2.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
 18 34  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  5 23  1  1        0
 10 24  1  1        0
 17 25  1  1        0
  6 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
  2 29  1  1        0
 14 30  1  6        0
  9 31  1  6        0
 21 32  1  6        0
 22 33  1  1        0
M  END
>  <Reference Substance (en)>
Ursolic acid

>  <Product number>
89541

>  <CAS number>
77-52-1

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Synonyms>
Bungeolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Agrimonia sp.
Antennaria sp.
Aralia sp.
Arbutus sp.
Arctium sp.
Arctostaphylos sp.
Berberis sp.
Bursera sp.
Calamintha sp.
Calluna sp.
Castanea sp.
Catalpa sp.
Cecropia sp.
Chimaphila sp.
Chionanthus 
sp.
Corchorus sp.
Cornus sp.
Crataegus sp.
Crocus sp.
Epilobium sp.
Fraxinus sp.
Glechoma sp.
Hydnocarpus sp.
Hyssopus sp.
Ilex sp.
Jacaranda sp.
Knautia sp.
Lavandula sp.
Leonurus sp.
Lycopus sp.
Mal
lotus sp.
Melaleuca sp.
Melissa sp.
Mentha sp.
Morinda sp.
Nardostachys sp.
Nepeta sp.
Nerium sp.
Ocimum sp.
Origanum sp.
Potentilla sp.
Punica sp.
Rhododendron sp.
Rosa sp.
Rosmarinus sp.
Salvia sp.

Sambucus sp.
Sanguisorba sp.
Sarcopoterium sp.
Satureja sp.
Schinus sp.
Shorea sp.
Sorbus sp.
Strophanthus sp.
Tecoma sp.
Thymus sp.
Uncaria sp.
Urtica sp.
Vaccinium sp.
Viburnum sp.
Vinca sp.
Viola s
p.
Viscum sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89541

>  <SMILES>
C[C@]12CC[C@H](O)C(C)(C)[C@]1([H])CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])[C@@H](C)[C@H](C)CC5)[C@@]3(C)CC[C@]45C(O)=O

$$$$
C15H12O4
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5020    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 14 17  1  0        0
  7 18  2  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Liquiritigenin

>  <Product number>
89543

>  <CAS number>
69097-97-8

>  <Molecular formula>
C15H12O4

>  <Molecular weight>
256.26

>  <Synonyms>
4',7-Dihydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.
Pterocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89543

>  <SMILES>
OC1=CC=C(C2CC(C3=CC=C(O)C=C3O2)=O)C=C1

$$$$
C15H12O4
  cdxl220010282517572D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.8527   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
 13 16  1  0        0
  7 17  2  0        0
  2 18  1  0        0
  6 19  1  0        0
M  END
>  <Reference Substance (en)>
Isoliquiritigenin

>  <Product number>
89544

>  <CAS number>
961-29-5 

>  <Molecular formula>
C15H12O4

>  <Molecular weight>
256.26

>  <Synonyms>
2',4,4'-Trihydroxychalcone

>  <Class>
Flavonoids

>  <Occurrence>
Glycyrrhiza sp.
Helianthus sp.
Myroxylon sp.
Pterocarpus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89544

>  <SMILES>
OC(C=C1)=CC=C1/C=C/C(C2=C(O)C=C(O)C=C2)=O

$$$$
C16H18O10
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -0.9060   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    3.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
  2 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
  1 13  1  0        0
 14 12  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 19 20  1  6        0
 17 21  1  6        0
 18 22  1  1        0
 16 23  1  1        0
 23 24  1  0        0
M  END
>  <Reference Substance (en)>
Fraxin

>  <Product number>
89545

>  <CAS number>
524-30-1

>  <Molecular formula>
C16H18O10

>  <Molecular weight>
370.31

>  <Synonyms>
7,8-Dihydroxy 6-methoxycoumarin 8-beta-D-glucopyranoside; Fraxetin 8-beta-D-glucopyranoside; Fraxetol 8-glucoside; Fraxoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Fraxinus sp.
Symphoricarpus sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89545

>  <SMILES>
O=C1C=CC2=CC(OC)=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O1

$$$$
C20H19NO5
  cdxl220010282517572D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.7815   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -1.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  0        0
  1  4  2  0        0
  3  2  2  0        0
  2 23  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  2  0        0
 12 18  1  0        0
 17 13  1  0        0
 13 14  2  0        0
 14 11  1  0        0
  9 15  1  0        0
  6 16  2  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
M  END
>  <Reference Substance (en)>
Protopine

>  <Product number>
89546

>  <CAS number>
130-86-9

>  <Molecular formula>
C20H19NO5

>  <Molecular weight>
353.38

>  <Synonyms>
Biflorine; Corydinine; Fumarine; Macleyine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adlumia sp.
Berberis sp.
Caltha sp.
Corydalis sp.
Chelidonium sp.
Dicentra sp.
Eschscholzia sp.
Fumaria sp.
Papaver sp.
Sanguinaria sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89546

>  <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2C(CC(C=CC4=C5OCO4)=C5C1)=O

$$$$
C9H8O4
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7844    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0        0
 11 13  1  0        0
 10 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
  5  9  1  0        0
  9 10  2  0        0
M  END
>  <Reference Substance (en)>
trans-Caffeic acid

>  <Product number>
89547

>  <CAS number>
501-16-6

>  <Molecular formula>
C9H8O4

>  <Molecular weight>
180.16

>  <Synonyms>
trans-3,4-Dihydroxycinnamic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Acer sp.
Achyrocline sp.
Aesculus sp.
Ailanthus sp.
Akebia sp.
Anagallis sp.
Anchusa sp.
Angelica sp.
Antennaria sp.
Apium sp.
Aquilegia sp.
Arctium sp.
Argyreia sp.
Betula sp.
Bupleurum sp.

Calendula sp.
Camellia sp.
Chamaemelum sp.
Chamomilla sp.
Cichorium sp.
Cicuta sp.
Cimicifuga sp.
Cinnamomum sp.
Cirsium sp.
Citrus sp.
Consolida sp.
Cornus sp.
Crataegus sp.
Cyamopsis sp.
Cynara sp.

Datura sp.
Drimys sp.
Eleutherococcus sp.
Erythroxylum sp.
Euphorbia sp.
Euphrasia sp.
Fallopia sp.
Foeniculum sp.
Galium sp.
Geranium sp.
Gossypium sp.
Gypsophila sp.
Haematoxylum sp.
Hamamelis sp.

Hedera sp.
Humulus sp.
Hydrophyllum sp.
Hypoxis sp.
Ilex sp.
Illicium sp.
Inula sp.
Iris sp.
Jacaranda sp.
Kadsura sp.
Knautia sp.
Lavandula sp.
Linum sp.
Lithospermum sp.
Lycopodium sp.
Lycopus sp.
M
alus sp.
Maytenus sp.
Melissa sp.
Mentha sp.
Nepeta sp.
Olea sp.
Oenothera sp.
Ononis sp.
Orchis sp.
Perilla sp.
Persicaria sp.
Pimpinella sp.
Piper sp.
Plantago sp.
Platanus sp.
Polygonum sp.
Potenti
lla sp.
Primula sp.
Rhododendron sp.
Rosmarinus sp.
Salvia sp.
Sambucus sp.
Sanguisorba sp.
Scrophularia sp.
Sesamum sp.
Solanum sp.
Solidago sp.
Sorbus sp.
Strychnos sp.
Syzygium sp.
Tanacetum sp.
Te
ucrium sp.
Thymus sp.
Tilia sp.
Trigonella sp.
Urtica sp.
Valeriana sp.
Verbascum sp.
Veronica sp.
Viburnum sp.
Vincetoxicum sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89547

>  <SMILES>
OC1=CC(/C=C/C(O)=O)=CC=C1O

$$$$
C10H8O5
  cdxl220010282517572D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  2 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  1 11  1  0        0
  6 12  1  0        0
  9 13  2  0        0
M  END
>  <Reference Substance (en)>
Fraxetin

>  <Product number>
89549

>  <CAS number>
574-84-5

>  <Molecular formula>
C10H8O5

>  <Molecular weight>
208.17

>  <Synonyms>
7,8-Dihydroxy 6-methoxycoumarin; Fratexin; Fraxetol

>  <Class>
Phenylpropanes

>  <Occurrence>
Fraxinus sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89549

>  <SMILES>
OC1=C(C=C(C=CC(O2)=O)C2=C1O)OC

$$$$
C20H31NO7
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.4034    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    2.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022    0.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  1        0
  5 10  1  6        0
 10 11  1  0        0
 11 12  2  0        0
 11 13  1  0        0
 13 14  2  0        0
 13 15  1  0        0
 14 16  1  0        0
  6 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  1  0        0
 20 23  1  0        0
 20 24  1  1        0
 23 25  1  1        0
 23 26  1  0        0
 22 27  1  0        0
 22 28  1  0        0
 22 29  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin B2

>  <Product number>
89552

>  <CAS number>
29106-49-8

>  <Molecular formula>
C30H26O12

>  <Molecular weight>
578.53

>  <Synonyms>
(-)-Epicatechin (4beta-8)-(-)-epicatechin; Proanthocyanidin B2

>  <Class>
Tannins

>  <Occurrence>
Calluna sp.
Cinnamomum sp.
Crataegus sp.
Dryopteris sp.
Fragaria sp.
Harungana sp.
Hypericum sp.
Juniperus sp.
Malus sp.
Theobroma sp.
Tilia sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89552

>  <SMILES>
[H][C@]1(C(COC([C@]([C@@H](O)C)(O)C(C)(C)O)=O)=CC2)N2CC[C@H]1OC(/C(C)=C\C)=O

$$$$
C31H38O16
  cdxl220010282517572D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -4.9968    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -3.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    0.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109    2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
  9 11  1  0        0
 12 11  1  6        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 17 18  1  1        0
 13 19  1  1        0
 15 20  1  1        0
 14 21  1  6        0
 19 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  6        0
 26 29  1  6        0
 27 30  1  6        0
 22 31  1  6        0
 25 32  1  1        0
 18 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  2  0        0
 20 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  2  0        0
 40 41  1  0        0
 41 42  2  0        0
 42 43  1  0        0
 43 44  2  0        0
 44 39  1  0        0
 43 45  1  0        0
 42 46  1  0        0
  1 47  1  0        0
  6 48  1  0        0
M  END
>  <Reference Substance (en)>
6-Acetylacteoside

>  <Product number>
89554

>  <CAS number>
441769-43-3

>  <Molecular formula>
C31H38O16

>  <Molecular weight>
666.63

>  <Synonyms>
6''-O-Acetylverbascoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Barnettia sp.
Harpagophytum sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89554

>  <SMILES>
O=C(O[C@H]1[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]1COC(C)=O)/C=C/C4=CC=C(O)C(O)=C4

$$$$
C32H50O4
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -1.7968   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -2.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
  3 37  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
 23 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
  9 28  1  6        0
  5 29  1  1        0
 18 30  1  1        0
 17 31  1  1        0
 10 32  1  1        0
 14 33  1  6        0
  6 34  1  6        0
 21 35  1  0        0
 21 36  1  0        0
M  END
>  <Reference Substance (en)>
3-O-Acetyl alpha-boswellic acid

>  <Product number>
89555

>  <CAS number>
89913-60-0

>  <Molecular formula>
C32H50O4

>  <Molecular weight>
498.75

>  <Synonyms>
alpha-Boswellic acid acetate

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89555

>  <SMILES>
C[C@@]1([C@H](OC(C)=O)CC[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)C(O)=O

$$$$
C19H22O10
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -2.1434    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0        0
  5 28  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  1  8  2  0        0
  7  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  7  2  0        0
 13 14  1  0        0
 15 14  1  1        0
  9 16  1  0        0
 11 17  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 15  1  0        0
 22 23  1  6        0
 20 24  1  6        0
 21 25  1  1        0
 19 26  1  1        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Aloenin A

>  <Product number>
89557

>  <CAS number>
38412-46-3

>  <Molecular formula>
C19H22O10

>  <Molecular weight>
410.38

>  <Synonyms>
Aloearbonaside; Aloenin

>  <Class>
Organic acids & Esters

>  <Occurrence>
Aloe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89557

>  <SMILES>
O=C1OC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(O)C=C2C)=CC(OC)=C1

$$$$
C21H22O9
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.8573   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -2.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -0.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  7 15  2  0        0
  3 16  1  0        0
 11 17  1  0        0
 13 18  1  0        0
 18 19  1  0        0
  8 20  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 21  8  1  0        0
 21 32  1  1        0
M  END
>  <Reference Substance (en)>
Aloin A

>  <Product number>
89558

>  <CAS number>
1415-73-2

>  <Molecular formula>
C21H22O9

>  <Molecular weight>
418.40

>  <Synonyms>
Barbaloin A

>  <Class>
Quinones

>  <Occurrence>
Aloe sp.
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89558

>  <SMILES>
O=C1C2=C(O)C=CC=C2[C@]([H])([C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C4=C1C(O)=CC(CO)=C4

$$$$
C20H27NO11
  cdxl220010282517572D

 32 34  0  0  1  0  0  0  0  0999 V2000
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  3  0        0
  7 31  1  1        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  1  7  1  0        0
  7  8  1  0        0
  9  8  1  1        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 11 15  1  1        0
 15 16  1  0        0
 17 16  1  6        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 18 23  1  1        0
 21 24  1  6        0
 24 25  1  0        0
 20 26  1  1        0
 19 27  1  6        0
 14 28  1  6        0
 13 29  1  1        0
 12 30  1  6        0
M  END
>  <Reference Substance (en)>
Amygdalin

>  <Product number>
89559

>  <CAS number>
29883-15-6

>  <Molecular formula>
C20H27NO11

>  <Molecular weight>
457.44

>  <Synonyms>
Amygdaloside; Mandelonitrile beta-gentiobioside

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cydonia sp.
Prunus sp.
Sorbus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89559

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@H]2O)O[C@H]2O[C@H](C3=CC=CC=C3)C#N

$$$$
C20H30O3
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.6316   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -0.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  4 11  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  2  0        0
 14 18  2  0        0
  1 19  2  0        0
  6 20  1  6        0
  5 21  1  1        0
  7 22  1  0        0
 22 23  1  0        0
  7 24  1  6        0
M  END
>  <Reference Substance (en)>
Andrograpanin

>  <Product number>
89560

>  <CAS number>
82209-74-3

>  <Molecular formula>
C20H30O3

>  <Molecular weight>
318.46

>  <Synonyms>
3,14-Dideoxyandrographolide

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89560

>  <SMILES>
O=C1C(CC[C@@H]2C(CC[C@@]3([H])[C@@]2(C)CCC[C@@]3(C)CO)=C)=CCO1

$$$$
C20H30O5
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -1.7208   -1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -1.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -0.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -0.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -0.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  6  7  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 11  6  1  1        0
  8 18  2  0        0
 13 19  1  6        0
 12 20  1  1        0
 14 21  1  0        0
 14 22  1  6        0
 15 23  1  1        0
  7  3  2  0        0
  4 24  2  0        0
  2 25  1  6        0
 21 26  1  0        0
M  END
>  <Reference Substance (en)>
Andrographolide

>  <Product number>
89561

>  <CAS number>
5508-58-7

>  <Molecular formula>
C20H30O5

>  <Molecular weight>
350.46

>  <Synonyms>
Andrographis

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89561

>  <SMILES>
C=C1CC[C@@]([C@@](CO)(C)[C@H](O)CC2)([H])[C@]2(C)[C@@H]1C/C=C3[C@H](O)COC\3=O

$$$$
C19H26O2
  cdxl220010282517572D

 24 27  0  0  1  0  0  0  0  0999 V2000
    1.5122    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  2  0        0
  7 16  1  1        0
 11 17  1  6        0
 12 18  1  1        0
  1 19  1  1        0
  2 20  1  6        0
  2 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  1  1  0        0
 23 24  2  0        0
M  END
>  <Reference Substance (en)>
Androstenedione

>  <Product number>
89562

>  <CAS number>
63-05-8

>  <Molecular formula>
C19H26O2

>  <Molecular weight>
286.42

>  <Synonyms>
?4-Androstene 3,17-dione; 3,17-Dioxoandrost 4-ene; Fecundin; 17-Ketosterone

>  <Class>
Isoprenoids

>  <Occurrence>
Dioscorea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89562

>  <SMILES>
O=C1CC[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CCC4=O)[H])=C1

$$$$
C17H24BrNO4
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
   -2.9687    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -0.9729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  2  8  1  1        0
  7  9  1  1        0
  3  9  1  1        0
  9 10  1  0        0
  5 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 13 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 13 21  1  1        0
 21 22  1  0        0
M  END
>  <Reference Substance (en)>
Anisodamine hydrobromide

>  <Product number>
89563

>  <CAS number>
55449-49-5

>  <Molecular formula>
C17H23NO4 × HBr

>  <Molecular weight>
386.29

>  <Synonyms>
6-Hydroxyhyoscyamine hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anisodus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89563

>  <SMILES>
O[C@H]1C[C@@H]2C[C@H](OC([C@H](CO)C3=CC=CC=C3)=O)C[C@H]1N2C.Br

$$$$
C17H22BrNO5
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -3.2173    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.3327    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  1  1  0        0
  2  8  1  1        0
  7  9  1  1        0
  3  9  1  1        0
  9 10  1  0        0
  5 11  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 13 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 15  1  0        0
 13 21  1  0        0
 21 22  1  0        0
  1  8  1  1        0
 13 23  1  1        0
M  END
>  <Reference Substance (en)>
Anisodine hydrobromide

>  <Product number>
89564

>  <CAS number>
76822-34-9

>  <Molecular formula>
C17H21NO5 × HBr

>  <Molecular weight>
400.27

>  <Synonyms>
Daturamine hydrobromide; alpha-Hydroxyscopolamine hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Anisodus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89564

>  <SMILES>
CN1[C@H]2C[C@H](OC([C@](CO)(O)C3=CC=CC=C3)=O)C[C@@H]1[C@@H]4[C@H]2O4.Br

$$$$
C17H11NO7
  cdxl220010282517572D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.0579   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    1.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -1.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -1.7089    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -1.7051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4676   -1.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0        0
 18 20  1  0        0
 21 22  2  0        0
 21 23  1  0        0
 24 25  1  0        0
 11 18  1  0        0
  8 21  1  0        0
  1 24  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 14  2  0        0
 13  9  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
M  CHG  2  21   1  23  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid I

>  <Product number>
89565

>  <CAS number>
313-67-7

>  <Molecular formula>
C17H11NO7

>  <Molecular weight>
341.28

>  <Synonyms>
Aristolochic acid; Aristolochic acid A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89565

>  <SMILES>
O=C(C1=C2C([N+]([O-])=O)=CC3=C(C=CC=C3C2=C4C(OCO4)=C1)OC)O

$$$$
C16H9NO6
  cdxl220010282517572D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0579   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -1.7072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -1.7024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 18 19  2  0        0
 18 20  1  0        0
 21 22  2  0        0
 21 23  1  0        0
 11 18  1  0        0
  8 21  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 14  2  0        0
 13  9  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
M  CHG  2  21   1  23  -1
M  END
>  <Reference Substance (en)>
Aristolochic acid II

>  <Product number>
89566

>  <CAS number>
475-80-9

>  <Molecular formula>
C16H9NO6

>  <Molecular weight>
311.25

>  <Synonyms>
Aristolochic acid B

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aristolochia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89566

>  <SMILES>
O=C(C1=C2C([N+]([O-])=O)=CC3=CC=CC=C3C2=C4C(OCO4)=C1)O

$$$$
C12H16O3
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.0702    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
 14 15  1  0        0
  4 10  1  0        0
  2 12  1  0        0
  1 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Asarone

>  <Product number>
89567

>  <CAS number>
2883-98-9

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.26

>  <Synonyms>
trans-Asarone; Asarum camphor; trans-Isoasarone

>  <Class>
Phenylpropanes

>  <Occurrence>
Acorus sp.
Asarum sp.
Piper sp.
Sassafras sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89567

>  <SMILES>
C/C=C/C1=CC(OC)=C(C=C1OC)OC

$$$$
C12H16O3
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.8227    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
 14 15  1  0        0
  6 10  1  0        0
  4 12  1  0        0
  3 14  1  0        0
  1  2  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  3  1  0        0
  7  9  1  0        0
  9  1  2  0        0
M  END
>  <Reference Substance (en)>
beta-Asarone

>  <Product number>
89568

>  <CAS number>
5273-86-9

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.26

>  <Synonyms>
cis-Asarone; cis-Isoasarone

>  <Class>
Phenylpropanes

>  <Occurrence>
Acorus sp.
Asarum sp.
Piper sp.
Sassafras sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89568

>  <SMILES>
C/C=C\C1=CC(OC)=C(C=C1OC)OC

$$$$
C30H48O5
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -3.5785   -1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    2.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -3.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0        0
 36 38  1  0        0
 26 36  1  1        0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 25  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 26  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 10 20  1  6        0
  7 21  1  6        0
 11 22  1  1        0
  3  1  1  1        0
 25 23  1  1        0
  2 24  1  6        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  1        0
 29 32  1  6        0
  4 33  1  0        0
  4 34  1  1        0
 33 35  1  0        0
M  END
>  <Reference Substance (en)>
Asiatic acid

>  <Product number>
89569

>  <CAS number>
464-92-6

>  <Molecular formula>
C30H48O5

>  <Molecular weight>
488.71

>  <Synonyms>
2alpha,23-Dihydroxyursolic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.
Punica sp.
Shorea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89569

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@@]45[H])[C@@]3(C)CC[C@]4(CC[C@@H](C)[C@@H]5C)C(O)=O)([H])[C@]1(C)CO

$$$$
C48H78O19
  cdxl220010282517572D

 71 78  0  0  1  0  0  0  0  0999 V2000
   -5.7208    0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    4.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    5.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    3.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    2.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    1.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -3.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -1.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -4.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -4.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -3.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -4.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 25  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 26  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 10 20  1  6        0
  7 21  1  6        0
 11 22  1  1        0
  3  1  1  1        0
 25 23  1  1        0
  2 24  1  6        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 26 33  1  1        0
 30 31  1  1        0
 29 32  1  6        0
  4 34  1  0        0
  4 35  1  1        0
 34 36  1  0        0
 33 37  1  0        0
 33 38  2  0        0
 39 37  1  1        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 44 45  1  6        0
 42 46  1  6        0
 43 47  1  1        0
 41 48  1  1        0
 48 49  1  0        0
 50 49  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 54 56  1  6        0
 52 57  1  6        0
 51 58  1  1        0
 53 59  1  1        0
 56 60  1  0        0
 59 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 64 67  1  6        0
 63 68  1  1        0
 65 69  1  1        0
 62 70  1  1        0
 61 71  1  1        0
M  END
>  <Reference Substance (en)>
Asiaticoside

>  <Product number>
89570

>  <CAS number>
16830-15-2

>  <Molecular formula>
C48H78O19

>  <Molecular weight>
959.14

>  <Synonyms>
Madecassol

>  <Class>
Isoprenoids

>  <Occurrence>
Centella sp.
Punica sp.
Shorea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89570

>  <SMILES>
O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@](CC[C@@H](C)[C@@H]5C)(C(O[C@@H]6O[C@H](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@]8([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@@H](CO)O7
)[C@@H](O)[C@H](O)[C@H]6O)=O)[C@]45[H])([H])[C@]1(C)CO

$$$$
C21H24O11
  cdxl220010282517572D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.7824   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -2.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983   -2.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    0.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -0.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    2.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
 13 16  1  0        0
  4 17  1  0        0
  2 18  1  0        0
  7 19  2  0        0
  6 20  1  0        0
 14 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  1        0
 22 29  1  1        0
 23 30  1  6        0
 25 31  1  6        0
 29 32  1  0        0
 26  1  1  1        0
M  END
>  <Reference Substance (en)>
Aspalathin

>  <Product number>
89571

>  <CAS number>
6027-43-6

>  <Molecular formula>
C21H24O11

>  <Molecular weight>
452.42

>  <Class>
Flavonoids

>  <Occurrence>
Aspalathus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89571

>  <SMILES>
OC(C(O)=C1)=CC=C1CCC(C2=C(O)C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=C2O)=O

$$$$
C45H72O16
  cdxl220010282517572D

 66 73  0  0  1  0  0  0  0  0999 V2000
   -0.9508    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -1.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -0.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -2.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    1.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    1.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642    3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    4.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787    4.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -3.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -3.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -4.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -4.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642   -0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 11 15  1  6        0
 12 16  1  1        0
 10 17  1  1        0
  5 18  1  1        0
  9 18  1  1        0
  6 19  1  6        0
  7 20  1  6        0
  2 21  1  1        0
 22 23  1  0        0
 22 27  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 21 25  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 22 30  1  6        0
 25 31  1  6        0
 28 32  1  0        0
 32 33  1  0        0
 32 34  2  0        0
 11 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 12  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 38  1  0        0
 36 43  1  1        0
 40 44  1  1        0
 37 45  1  6        0
 38 46  1  6        0
 44 47  1  0        0
 44 48  1  0        0
 44 49  1  0        0
  3 50  1  0        0
  3 51  1  0        0
 20 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 52  1  0        0
 52 58  1  6        0
 57 59  1  6        0
 55 60  1  6        0
 56 61  1  1        0
 54 62  1  1        0
 62 63  1  0        0
 29 64  1  0        0
 64 65  1  0        0
 64 66  2  0        0
M  END
>  <Reference Substance (en)>
Astragaloside I

>  <Product number>
89572

>  <CAS number>
84680-75-1

>  <Molecular formula>
C45H72O16

>  <Molecular weight>
869.06

>  <Synonyms>
Astrasieversianin IV; Cyclosieversioside B

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89572

>  <SMILES>
C[C@]1(C[C@H](O)[C@]2([H])[C@]3(C)O[C@H](C(C)(C)O)CC3)[C@]4([H])C[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]6([H])C(C)(C)[C@@H](O[C@@]7([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)CO7)CC[C@
]6(C8)[C@]48CC[C@@]12C

$$$$
C43H70O15
  cdxl220010282517572D

 63 70  0  0  1  0  0  0  0  0999 V2000
   -1.6640    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    1.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.4245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -2.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    0.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    3.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    3.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    4.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -3.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -3.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -4.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 11 15  1  6        0
 12 16  1  1        0
 10 17  1  1        0
  5 18  1  1        0
  9 18  1  1        0
  6 19  1  6        0
  7 20  1  6        0
  2 21  1  1        0
 22 23  1  0        0
 22 27  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 21 25  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 22 30  1  6        0
 25 31  1  6        0
 28 32  1  0        0
 32 33  1  0        0
 32 34  2  0        0
 11 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 12  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 38  1  0        0
 36 43  1  1        0
 40 44  1  1        0
 37 45  1  6        0
 38 46  1  6        0
 44 47  1  0        0
 44 48  1  0        0
 44 49  1  0        0
  3 50  1  0        0
  3 51  1  0        0
 20 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 52  1  0        0
 52 58  1  6        0
 57 59  1  6        0
 55 60  1  6        0
 56 61  1  1        0
 54 62  1  1        0
 62 63  1  0        0
M  END
>  <Reference Substance (en)>
Astragaloside II

>  <Product number>
89573

>  <CAS number>
84676-89-1

>  <Molecular formula>
C43H70O15

>  <Molecular weight>
827.02

>  <Synonyms>
Astrasieversianin VIII

>  <Class>
Isoprenoids

>  <Occurrence>
Astragalus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89573

>  <SMILES>
C[C@]1(C[C@H](O)[C@]2([H])[C@]3(C)O[C@H](C(C)(C)O)CC3)[C@]4([H])C[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]6([H])C(C)(C)[C@@H](O[C@@]7([H])[C@H](OC(C)=O)[C@@H](O)[C@H](O)CO7)CC[C@]6(C8)
[C@]48CC[C@@]12C

$$$$
C35H44O16
  cdxl220010282517572D

 56 63  0  0  1  0  0  0  0  0999 V2000
   -3.2588   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102    0.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -1.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -0.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563   -0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    2.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143   -0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -2.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    1.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 53 54  1  0        0
 55 56  1  0        0
 32 53  1  0        0
 39 55  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  1  6  1  0        0
  5  7  1  0        0
  6  7  1  0        0
  2  8  1  1        0
  1  9  1  1        0
  7 10  1  6        0
  3 10  1  6        0
  3 11  1  0        0
  4 12  1  0        0
  5 13  1  6        0
  4 13  1  6        0
  2 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16  1  1  0        0
  1  2  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 20 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 19 27  1  0        0
 27 28  1  0        0
 23 28  1  0        0
 21 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 22  1  0        0
 23 32  1  6        0
 31 33  1  6        0
 20 34  1  1        0
 22 35  1  1        0
 18 36  1  1        0
 32 37  2  0        0
 19 38  1  6        0
 31 39  1  0        0
 39 40  2  0        0
 17 41  1  6        0
  5 17  1  0        0
 26 42  1  1        0
 42 43  1  0        0
 43 44  1  0        0
 43 45  2  0        0
 44 46  1  0        0
 44 47  2  0        0
 47 48  1  0        0
 24 49  1  1        0
 49 50  1  0        0
 50 51  1  0        0
 50 52  2  0        0
M  END
>  <Reference Substance (en)>
Azadirachtin

>  <Product number>
89574

>  <CAS number>
11141-17-6

>  <Molecular formula>
C35H44O16

>  <Molecular weight>
720.73

>  <Synonyms>
Azadirachtin A; Azatin

>  <Class>
Isoprenoids

>  <Occurrence>
Azadirachta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89574

>  <SMILES>
O[C@@]1(C=CO2)[C@@]3([H])[C@@]4(C)[C@@](O4)([C@]5(C)[C@H](O)[C@@](OC6)([H])[C@]([C@@]6(C(OC)=O)[C@H](OC(C)=O)C[C@@H]7OC(/C(C)=C/C)=O)([H])[C@]87[C@@]5([H])[C@@](O)(C(OC)=O)OC8)[C@H](C3)O[C@]21[H]

$$$$
C31H38O11
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
    0.7139    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -2.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -2.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -1.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  2  0        0
  5  6  1  0        0
  5  8  1  0        0
 10  7  1  0        0
  7  8  1  0        0
  3  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 14  1  0        0
 14 18  1  6        0
 13 19  1  1        0
  7 20  2  0        0
  8 21  1  1        0
  4 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 23 25  2  0        0
  1 26  1  6        0
  6 27  1  0        0
  3 28  1  1        0
  9 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 30 32  2  0        0
 31 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 31  1  0        0
 11 38  1  6        0
 15 39  1  6        0
 39 40  1  0        0
 40 41  1  0        0
 40 42  2  0        0
  6 43  1  0        0
 10 44  1  1        0
M  END
>  <Reference Substance (en)>
Baccatin III

>  <Product number>
89575

>  <CAS number>
27548-93-2

>  <Molecular formula>
C31H38O11

>  <Molecular weight>
586.64

>  <Class>
Isoprenoids

>  <Occurrence>
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89575

>  <SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C([C@H](OC(C)=O)C4=C(C)[C@@H](O)C[C@]([C@@H](OC(C5=CC=CC=C5)=O)[C@]3([H])[C@]1(OC(C)=O)CO2)(O)C4(C)C)=O

$$$$
CH4
  cdxl220010282517572D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <Reference Substance (en)>
Bacoside A

>  <Product number>
89576

>  <CAS number>
11028-00-5

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Class>
Isoprenoids

>  <Occurrence>
Bacopa sp.

>  <Notes>
Bacoside A reference substance is a mixture of Bacoside A3, Bacopasaponin C, Bacopaside II and Bacopaside X.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89576

>  <SMILES>
#NV

$$$$
C15H10O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1466    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  2 18  1  0        0
  7 19  2  0        0
  3 20  1  0        0
M  END
>  <Reference Substance (en)>
Baicalein

>  <Product number>
89577

>  <CAS number>
491-67-8

>  <Molecular formula>
C15H10O5

>  <Molecular weight>
270.24

>  <Synonyms>
Noroxylin; 5,6,7-Trihydroxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Plantago sp.
Scutellaria sp.
Tecoma sp.
Terminalia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89577

>  <SMILES>
OC1=C(O)C(O)=C(C(C=C(C2=CC=CC=C2)O3)=O)C3=C1

$$$$
C18H24O
  cdxl220010282517572D

 19 19  0  0  1  0  0  0  0  0999 V2000
    1.5693    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  8  9  2  0        0
 10  9  1  6        0
 10 11  1  1        0
 10 12  1  0        0
 12 13  2  0        0
 10 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 17 19  1  0        0
M  END
>  <Reference Substance (en)>
Bakuchiol

>  <Product number>
89579

>  <CAS number>
10309-37-2

>  <Molecular formula>
C18H24O

>  <Molecular weight>
256.39

>  <Synonyms>
Bakutrol; Drupanol; Neuvachiol; Sytenol A; UP 256

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Psoralea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/bakuchiol-89579

>  <SMILES>
OC1=CC=C(/C=C/[C@](C=C)(CCC=C(C)C)C)C=C1

$$$$
C14H16O9
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.4382   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -0.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  1 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  1  6        0
 15 16  1  0        0
 12 17  1  1        0
 11 18  1  6        0
  7 19  2  0        0
  2 20  1  0        0
  4 21  1  0        0
  9 22  1  1        0
 10 23  1  6        0
M  END
>  <Reference Substance (en)>
Bergenin

>  <Product number>
89580

>  <CAS number>
477-90-7

>  <Molecular formula>
C14H16O9

>  <Molecular weight>
328.28

>  <Synonyms>
Ai Cha Su; Ardisic acid B; Bergenit; Corylopsin; Cuscutin; Peltophorin; Vakerin

>  <Class>
Tannins

>  <Occurrence>
Bergenia sp.
Flueggea sp.
Mallotus sp.
Shorea sp.
Syzygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89580

>  <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@]2([H])OC(C3=CC(O)=C(C(O)=C3[C@]2([H])O1)OC)=O

$$$$
C30H50O2
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.8525   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -2.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    1.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
  2 19  1  1        0
 17 20  1  6        0
 18 21  1  1        0
 21 22  1  0        0
 18 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 17  1  0        0
 25 26  1  6        0
 26 27  2  0        0
 26 28  1  0        0
 14 29  1  6        0
  9 30  1  6        0
  6 31  1  6        0
  3 32  1  0        0
  3 33  1  0        0
  5 34  1  1        0
 10 35  1  1        0
 13 36  1  1        0
M  END
>  <Reference Substance (en)>
Betulin

>  <Product number>
89581

>  <CAS number>
473-98-3

>  <Molecular formula>
C30H50O2

>  <Molecular weight>
442.73

>  <Synonyms>
Betulinic alcohol; Betulinol; Betulol; Trochol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Akebia sp.
Betula sp.
Ceanothus sp.
Cornus sp.
Corylus sp.
Croton sp.
Euphorbia sp.
Fraxinus sp.
Garcinia sp.
Juglans sp.
Maytenus sp.
Menyanthes sp.
Nerium sp.
Origanum sp.
Phyllanthus sp.

Platanus sp.
Platycodon sp.
Pterocarpus sp.
Quercus sp.
Rosmarinus sp.
Salvia sp.
Sambucus sp.
Saussurea sp.
Sorbus sp.
Sterculia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89581

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@](CO)(CC[C@H]5C(C)=C)[C@@]45[H])([H])C1(C)C

$$$$
C19H16O4
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.2833   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  2 20  1  0        0
  9 21  2  0        0
 11 22  2  0        0
 17 23  1  0        0
M  END
>  <Reference Substance (en)>
Bisdemethoxycurcumin

>  <Product number>
89582

>  <CAS number>
33171-05-0

>  <Molecular formula>
C19H16O4

>  <Molecular weight>
308.33

>  <Synonyms>
Curcumin III; Didemethoxycurcumin

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89582

>  <SMILES>
OC1=CC=C(/C=C/C(CC(/C=C/C2=CC=C(O)C=C2)=O)=O)C=C1

$$$$
C10H18O
  cdxl220010282517572D

 11 12  0  0  1  0  0  0  0  0999 V2000
   -0.3542   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  1  8  1  1        0
  3  9  1  6        0
  6  9  1  6        0
  9 10  1  0        0
  9 11  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Borneol

>  <Product number>
89583

>  <CAS number>
464-45-9

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
L-Borneol; (-)-endo-Borneol; Camphyl alcohol; Linderol; Ngai camphor

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Agathis sp.
Amomum sp.
Angelica sp.
Anthemis sp.
Aristolochia sp.
Artemisia sp.
Asarum sp.
Atractylodes sp.
Barosma sp.
Boswellia sp.
Callitris sp.
Castor sp.
Chamaemelum sp.
Chamomilla sp.

Cinnamomum sp.
Coriandrum sp.
Curcuma sp.
Dendranthema sp.
Echinacea sp.
Elettaria sp.
Euphorbia sp.
Grindelia sp.
Haplopappus sp.
Heterotheca sp.
Larix sp.
Larrea sp.
Lavandula sp.
Lippia sp.
Liquida
mbar sp.
Liriodendron sp.
Melilotus sp.
Myristica sp.
Origanum sp.
Persicaria sp.
Pinus sp.
Pistacia sp.
Rosmarinus sp.
Salvia sp.
Satureja sp.
Solidago sp.
Syzygium sp.
Tanacetum sp.
Tetraclinis sp.

Thuja sp.
Thymus sp.
Valeriana sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89583

>  <SMILES>
C[C@]12[C@H](O)C[C@@H](C2(C)C)CC1

$$$$
C12H20O2
  cdxl220010282517572D

 14 15  0  0  1  0  0  0  0  0999 V2000
    0.1111   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    0.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  1  8  1  6        0
  3  9  1  1        0
  6  9  1  1        0
  9 10  1  0        0
  9 11  1  0        0
  8 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
M  END
>  <Reference Substance (en)>
(-)-Bornyl acetate

>  <Product number>
89584

>  <CAS number>
5655-61-8

>  <Molecular formula>
C12H20O2

>  <Molecular weight>
196.29

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Achillea sp.
Amomum sp.
Anthemis sp.
Artemisia sp.
Boswellia sp.
Callitris sp.
Chamomilla sp.
Dendranthema sp.
Echinacea sp.
Ferula sp.
Grindelia sp.
Haplopappus sp.
Juniperus sp.
Larix sp.

Liquidambar sp.
Liriodendron sp.
Lycopus sp.
Magnolia sp.
Melilotus sp.
Origanum sp.
Persicaria sp.
Picea sp.
Pinus sp.
Rosmarinus sp.
Rudbeckia sp.
Salvia sp.
Satureja sp.
Solidago sp.
Syzygium sp.
T
anacetum sp.
Tetraclinis sp.
Thymus sp.
Valeriana sp.
Vitex sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89584

>  <SMILES>
C[C@@]12[C@@H](OC(C)=O)C[C@H](C2(C)C)CC1

$$$$
C30H48O3
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -2.5120   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    0.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -2.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0        0
 34 36  1  0        0
  3 34  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  6        0
  3 24  1  6        0
  9 25  1  6        0
  5 26  1  1        0
 18 27  1  1        0
 17 28  1  1        0
 10 29  1  1        0
 14 30  1  6        0
  6 31  1  6        0
 21 32  1  0        0
 21 33  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Boswellic acid

>  <Product number>
89585

>  <CAS number>
471-66-9

>  <Molecular formula>
C30H48O3

>  <Molecular weight>
456.71

>  <Class>
Isoprenoids

>  <Occurrence>
Boswellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89585

>  <SMILES>
O[C@@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)CC5)([H])[C@@]1(C)C(O)=O

$$$$
C23H26N2O4
  cdxl220010282517572D

 34 40  0  0  1  0  0  0  0  0999 V2000
    1.3477    1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    1.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -2.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536    1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    2.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
 33 34  1  0        0
 26 31  1  0        0
 27 33  1  0        0
  1  2  1  0        0
  3  1  1  0        0
  7  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 17  1  0        0
  3  7  1  0        0
  7 18  1  0        0
  9  8  1  0        0
  8  1  1  0        0
 18  9  1  0        0
  5 10  2  0        0
  7 11  1  1        0
 18 12  1  6        0
  9 13  1  6        0
  1 14  1  6        0
 17 15  1  6        0
  2 16  1  1        0
 17 18  1  0        0
 17 19  1  0        0
 19 21  1  0        0
 20 22  2  0        0
 21 22  1  0        0
  9 20  1  0        0
 20 16  1  0        0
  3 23  1  0        0
 23 24  2  0        0
 24  4  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 24  1  0        0
  2 29  1  0        0
 29 30  1  0        0
  3 30  1  1        0
M  END
>  <Reference Substance (en)>
Brucine

>  <Product number>
89586

>  <CAS number>
357-57-3

>  <Molecular formula>
C23H26N2O4

>  <Molecular weight>
394.47

>  <Synonyms>
2,3-Dimethoxystrychnine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89586

>  <SMILES>
O=C1N2[C@]3([H])[C@]4(C(C=C5OC)=C2C=C5OC)[C@@](C[C@@]([H])6[C@]37[H])([H])N(CC4)CC6=CCO[C@@]7([H])C1

$$$$
C24H34O4
  cdxl220010282517572D

 31 35  0  0  1  0  0  0  0  0999 V2000
    1.0938   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
M  END
>  <Reference Substance (en)>
Bufalin

>  <Product number>
89587

>  <CAS number>
465-21-4

>  <Molecular formula>
C24H34O4

>  <Molecular weight>
386.53

>  <Class>
Isoprenoids

>  <Occurrence>
Bufo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89587

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3(CC[C@@H]4C(C=C5)=COC5=O)O)([H])C1

$$$$
C35H49NO10
  cdxl220010282517572D

 49 55  0  0  1  0  0  0  0  0999 V2000
   -1.5349   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -0.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -1.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -1.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    3.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -2.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -2.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    2.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0        0
 42 43  1  0        0
 44 45  1  0        0
 46 47  1  0        0
 48 49  1  0        0
  3 40  1  6        0
 12 42  1  0        0
 20 44  1  1        0
 14 46  1  6        0
 37 48  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  3  4  1  0        0
  2  7  1  0        0
  1  8  1  1        0
  7  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  6 12  1  1        0
  6 13  1  0        0
 13  9  1  0        0
  1 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 17 18  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 21 23  1  0        0
 16 24  1  1        0
 24 25  1  0        0
 25 26  1  0        0
 25 27  2  0        0
 15  7  1  0        0
 18 28  1  0        0
 18 29  1  6        0
 21 29  1  6        0
 17 30  1  1        0
  5  4  1  0        0
  3  2  1  0        0
  2 18  1  0        0
  5  6  1  0        0
 17 16  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 32 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 34  1  0        0
 22 31  1  1        0
M  END
>  <Reference Substance (en)>
Bulleyaconitine A

>  <Product number>
89588

>  <CAS number>
107668-79-1

>  <Molecular formula>
C35H49NO9

>  <Molecular weight>
627.78

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89588

>  <SMILES>
[H][C@]1([C@H](C2[C@@]([C@]3([H])[C@@](C4)5[H])(OC(C)=O)C[C@@H]([C@]4(O)[C@@H]3OC(C6=CC=C(C=C6)OC)=O)OC)OC)C5([C@H](CC[C@]1(C7)COC)OC)C2N7CC

$$$$
C11H14O3
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4990   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  7 10  2  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Butyl p-hydroxybenzoate

>  <Product number>
89589

>  <CAS number>
94-26-8

>  <Molecular formula>
C11H14O3

>  <Molecular weight>
194.23

>  <Synonyms>
Butylparaben; 4-Hydroxybenzoic acid butyl ester

>  <Class>
Organic acids & Esters

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89589

>  <SMILES>
OC1=CC=C(C(OCCCC)=O)C=C1

$$$$
C8H10N4O2
  cdxl220010282517572D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.9882    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  1  9  1  0        0
  4 10  2  0        0
  6 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  0        0
M  END
>  <Reference Substance (en)>
Caffeine

>  <Product number>
89591

>  <CAS number>
58-08-2

>  <Molecular formula>
C8H10N4O2

>  <Molecular weight>
194.19

>  <Synonyms>
7-Methyltheophylline; Theine; 1,3,7-Trimethylxanthine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Citrus sp.
Coffea sp.
Cola sp.
Ilex sp.
Paullinia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89591

>  <SMILES>
CN1C(N(C)C(C2=C1N=CN2C)=O)=O

$$$$
C20H20ClNO8
  cdxl220010282517572D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.3442    0.8696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.8696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4310   -0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -0.3849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0956   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -1.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    0.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -1.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  3  2  0        0
  1  4  2  0        0
  1  5  1  0        0
  6  7  2  0        0
  6  8  1  0        0
  8 14  2  0        0
 15  9  2  0        0
  9  7  1  0        0
 10 11  1  0        0
 11 16  1  0        0
 17 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 21  2  0        0
 20 19  2  0        0
 19 16  1  0        0
 20 21  1  0        0
 10 22  1  0        0
 12 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 21 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 20  1  0        0
  7 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30  6  1  0        0
M  CHG  2   5  -1  22   1
M  END
>  <Reference Substance (en)>
Californidine perchlorate

>  <Product number>
89592

>  <CAS number>
17939-31-0

>  <Molecular formula>
C20H20NO4+ × ClO4-

>  <Molecular weight>
437.83

>  <Synonyms>
Californine methoperchlorate; Crychine methoperchlorate; Escholtzine methoperchlorate; N-Methylcalifornine perchlorate; N-Methylcrychine perchlorate; N-Methylescholtzine perchlorate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Eschscholzia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89592

>  <SMILES>
O=Cl(=O)([O-])=O.C[N+]1(C)C2CC3=C(C=C(OCO4)C4=C3)C1CC5=CC6=C(OCO6)C=C52

$$$$
C20H16N2O4
  cdxl220010282517572D

 26 30  0  0  1  0  0  0  0  0999 V2000
   -0.0003    0.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    2.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -1.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  5  3  1  0        0
  3  2  2  0        0
  1  4  1  0        0
  4  6  1  0        0
  5  6  2  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  4 11  2  0        0
  9 12  2  0        0
 10 13  1  6        0
 10 14  1  1        0
 14 15  1  0        0
  2 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18  1  1  0        0
 16 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 20 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
M  END
>  <Reference Substance (en)>
Camptothecin

>  <Product number>
89593

>  <CAS number>
7689-03-4

>  <Molecular formula>
C20H16N2O4

>  <Molecular weight>
348.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camptotheca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89593

>  <SMILES>
O=C1N2C(C(N=C(C=CC=C3)C3=C4)=C4C2)=CC([C@]5(CC)O)=C1COC5=O

$$$$
C10H12O4
  cdxl220010282517572D

 14 16  0  0  1  0  0  0  0  0999 V2000
    0.0777    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  7  1  0        0
  4  5  1  0        0
  5  2  1  0        0
  1  7  1  0        0
  5  6  1  6        0
  7  6  1  6        0
  2  8  1  1        0
  1  9  1  1        0
  2 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  1  1  0        0
 12 13  2  0        0
 10 14  2  0        0
M  END
>  <Reference Substance (en)>
Cantharidin

>  <Product number>
89594

>  <CAS number>
56-25-7

>  <Molecular formula>
C10H12O4

>  <Molecular weight>
196.20

>  <Synonyms>
Cantharone

>  <Class>
Isoprenoids

>  <Occurrence>
Lytta sp.
Mylabris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89594

>  <SMILES>
C[C@]1(C(OC2=O)=O)[C@]2(C)[C@@H]3CC[C@H]1O3

$$$$
C15H22O10
  cdxl220010282517572D

 28 31  0  0  1  0  0  0  0  0999 V2000
   -0.4617    1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    2.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -1.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -1.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -0.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -2.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  6        0
  3  8  1  6        0
  8  9  1  0        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 12 14  1  6        0
 11 14  1  6        0
 13 15  1  6        0
 11 16  1  0        0
 16 17  1  0        0
  9 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  9  1  0        0
  9 23  1  1        0
 18 24  1  1        0
 20 25  1  1        0
 19 26  1  6        0
 21 27  1  6        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Catalpol

>  <Product number>
89595

>  <CAS number>
2415-24-9

>  <Molecular formula>
C15H22O10

>  <Molecular weight>
362.33

>  <Synonyms>
Catalpinoside; De(p-hydroxybenzoyl)catalposide

>  <Class>
Isoprenoids

>  <Occurrence>
Catalpa sp.
Euphrasia sp.
Globularia sp.
Picrorhiza sp.
Pinguicula sp.
Plantago sp.
Rehmannia sp.
Scrophularia sp.
Verbascum sp.
Veronica sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89595

>  <SMILES>
[H][C@]1([C@]2(CO)[C@@H](O2)[C@H]3O)[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)OC=C[C@]13[H]

$$$$
C28H42O7
  cdxl220010282517572D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -2.5199   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -2.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    2.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  9 16  1  6        0
 10 17  1  1        0
 14 18  1  1        0
 11 19  1  1        0
 19 20  1  0        0
 20 21  2  0        0
 20 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 23 25  1  0        0
 24 26  1  0        0
 24 27  1  0        0
 14 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 13  1  0        0
  5 31  1  1        0
 13 32  1  1        0
 30 33  1  1        0
 30 34  1  6        0
 34 35  1  0        0
 34 36  2  0        0
M  END
>  <Reference Substance (en)>
Caudatin

>  <Product number>
89596

>  <CAS number>
38395-02-7

>  <Molecular formula>
C28H42O7

>  <Molecular weight>
490.64

>  <Class>
Isoprenoids

>  <Occurrence>
Cynanchum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89596

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3(O)[C@]2([H])C[C@@H](OC(/C=C(C)/C(C)C)=O)[C@@]4(C)[C@@]3(CC[C@]4(C(C)=O)O)O

$$$$
C37H38N2O6
  cdxl220010282517572D

 47 54  0  0  1  0  0  0  0  0999 V2000
   -1.9433   -2.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -0.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    2.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -3.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    3.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 44 45  1  0        0
 46 47  1  0        0
 35 44  1  0        0
 13 46  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 17  2  0        0
 16 15  2  0        0
 15 12  1  0        0
 16 17  1  0        0
 16 21  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
  4 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 23  1  0        0
 25 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 32 36  1  0        0
 21 37  1  6        0
 20 38  1  0        0
  1 39  1  0        0
  4 40  1  6        0
 36 21  1  0        0
 10 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43  9  1  0        0
M  END
>  <Reference Substance (en)>
Cepharanthine

>  <Product number>
89599

>  <CAS number>
481-49-2

>  <Molecular formula>
C37H38N2O6

>  <Molecular weight>
606.72

>  <Synonyms>
O-Methylcepharanoline

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89599

>  <SMILES>
[H][C@@]12C3=CC(OC4=C5C(OCO5)=CC6=C4[C@@](CC7=CC(OC8=CC(C2)=CC=C8OC)=CC=C7)([H])N(C)CC6)=C(C=C3CCN1C)OC

$$$$
C20H19NO5
  cdxl220010282517572D

 28 33  0  0  1  0  0  0  0  0999 V2000
    2.1106    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    0.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  2  0        0
  6  3  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12 16  1  0        0
 15 13  1  0        0
 13 14  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18  2  1  0        0
  1 15  1  0        0
 10 19  1  1        0
 11 20  1  6        0
 14 21  1  0        0
 12 22  1  6        0
  3 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  4  1  0        0
  2 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28  1  1  0        0
M  END
>  <Reference Substance (en)>
Chelidonine

>  <Product number>
89600

>  <CAS number>
476-32-4

>  <Molecular formula>
C20H19NO5

>  <Molecular weight>
353.38

>  <Synonyms>
Stylophorine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Chelidonium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89600

>  <SMILES>
O[C@H]1CC2=CC3=C(OCO3)C=C2[C@]4([H])[C@@]1([H])C5=C(C6=C(OCO6)C=C5)CN4C

$$$$
C9H8O2
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.1383    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  8  9  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  5  7  1  0        0
  8  7  2  0        0
M  END
>  <Reference Substance (en)>
trans-Cinnamic acid

>  <Product number>
89608

>  <CAS number>
140-10-3

>  <Molecular formula>
C9H8O2

>  <Molecular weight>
148.16

>  <Synonyms>
Phenylacrylic acid; 3-Phenyl 2-propenoic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Cinnamomum sp.
Curcuma sp.
Ephedra sp.
Erythroxylum sp.
Foeniculum sp.
Globularia sp.
Juglans sp.
Musa sp.
Olea sp.
Ononis sp.
Phyllanthus sp.
Piper sp.
Scrophularia sp.
Sorbus sp.
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89608

>  <SMILES>
O=C(/C=C/C1=CC=CC=C1)O

$$$$
C26H34O6
  cdxl220010282517572D

 35 40  0  0  1  0  0  0  0  0999 V2000
    0.4788   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -3.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -1.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -0.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
 22 20  1  1        0
 23 32  1  1        0
 32 33  1  0        0
 33 34  1  0        0
 33 35  2  0        0
M  END
>  <Reference Substance (en)>
Cinobufagin

>  <Product number>
89609

>  <CAS number>
470-37-1

>  <Molecular formula>
C26H34O6

>  <Molecular weight>
442.55

>  <Class>
Isoprenoids

>  <Occurrence>
Bufo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89609

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]35O[C@@H]5[C@H](OC(C)=O)[C@@H]4C(C=C6)=COC6=O)([H])C1

$$$$
C22H25NO6
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.9487    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -1.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
  1 22  1  0        0
  4 24  1  0        0
  3 26  1  0        0
 16 28  1  0        0
  1  5  2  0        0
  6  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  5 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
 11  9  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 10 13  2  0        0
 12 14  1  0        0
 13 15  1  0        0
 14 16  1  0        0
 15 16  2  0        0
 14 17  2  0        0
  9 18  1  6        0
 18 19  1  0        0
 19 20  2  0        0
 19 21  1  0        0
M  END
>  <Reference Substance (en)>
Colchicine

>  <Product number>
89610

>  <CAS number>
64-86-8

>  <Molecular formula>
C22H25NO6

>  <Molecular weight>
399.44

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Colchicum sp.
Gloriosa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89610

>  <SMILES>
O=C1C=C2[C@@H](NC(C)=O)CCC3=CC(OC)=C(C(OC)=C3C2=CC=C1OC)OC

$$$$
C15H20O2
  cdxl220010282517572D

 19 20  0  0  1  0  0  0  0  0999 V2000
   -2.4728    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    1.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  2  0        0
  9 11  1  6        0
  3 12  1  0        0
  5 13  1  0        0
  8 14  1  1        0
  8 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17  9  1  0        0
 16 18  2  0        0
 15 19  2  0        0
M  END
>  <Reference Substance (en)>
Costunolide

>  <Product number>
89611

>  <CAS number>
553-21-9

>  <Molecular formula>
C15H20O2

>  <Molecular weight>
232.32

>  <Synonyms>
Costus lactone

>  <Class>
Isoprenoids

>  <Occurrence>
Laurus sp.
Liriodendron sp.
Magnolia sp.
Saussurea sp.
Tanacetum sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89611

>  <SMILES>
[H][C@]12[C@]([H])(C(C(O2)=O)=C)CC/C(C)=C\CC/C(C)=C\1

$$$$
C19H20O3
  cdxl220010282517572D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -2.4161   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    1.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    2.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
  3 15  1  0        0
  3 16  1  0        0
 12 17  2  0        0
 11 18  2  0        0
 14 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 13  1  0        0
 21 22  1  1        0
M  END
>  <Reference Substance (en)>
Cryptotanshinone

>  <Product number>
89612

>  <CAS number>
35825-57-1

>  <Molecular formula>
C19H20O3

>  <Molecular weight>
296.37

>  <Synonyms>
Tanshinone C

>  <Class>
Quinones

>  <Occurrence>
Rosmarinus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89612

>  <SMILES>
CC1(C)CCCC2=C1C=CC3=C2C(C(C4=C3OC[C@@H]4C)=O)=O

$$$$
C38H54O13
  cdxl220010282517572D

 54 58  0  0  1  0  0  0  0  0999 V2000
   -2.9668   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    1.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -1.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    0.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    2.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    2.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    1.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383   -1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5383    0.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286   -2.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 12 15  2  0        0
  2 16  2  0        0
 14 17  1  6        0
  1 18  1  0        0
 10 19  1  1        0
 14 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 13  1  0        0
 13 23  1  1        0
  3 24  1  0        0
  3 25  1  0        0
 21 26  1  6        0
 22 27  1  0        0
 27 28  1  1        0
 27 29  1  0        0
 27 30  1  0        0
 29 31  1  0        0
 29 32  2  0        0
 31 33  2  0        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
 22 38  1  6        0
 35 39  1  0        0
 39 40  1  0        0
 39 41  2  0        0
  5 42  1  6        0
  9 43  1  1        0
 44 18  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 45 50  1  1        0
 47 51  1  1        0
 46 52  1  6        0
 48 53  1  6        0
 53 54  1  0        0
M  END
>  <Reference Substance (en)>
Cucurbitacin E-2-O-glucoside

>  <Product number>
89613

>  <CAS number>
1398-78-3

>  <Molecular formula>
C38H54O13

>  <Molecular weight>
718.84

>  <Synonyms>
Colocynthin; Coloside A; Elaterinide; alpha-Elaterin 2-D-glucopyranoside; Gratiotoxin

>  <Class>
Isoprenoids

>  <Occurrence>
Bryonia sp.
Citrullus sp.
Cucumis sp.
Cucurbita sp.
Gratiola sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89613

>  <SMILES>
O=C1[C@@]2(C)[C@]3([H])C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(C(C)(C)C3=CC[C@@]2([H])[C@](C)(C[C@@H](O)[C@]5([H])C(C(/C=C/C(C)(C)OC(C)=O)=O)(C)O)[C@]5(C)C1)=O

$$$$
C20H19ClO10
  cdxl220010282517572D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.5030    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.8582    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0739    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    2.7490    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 24 28  1  6        0
 22 29  1  1        0
 13 30  1  0        0
M  CHG  2  10   1  31  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-arabinoside chloride

>  <Product number>
89614

>  <CAS number>
111613-04-8

>  <Molecular formula>
C20H19O10Cl

>  <Molecular weight>
454.82

>  <Class>
Flavonoids

>  <Occurrence>
Aronia sp.
Erica sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89614

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)C=C1.[Cl-]

$$$$
C27H31ClO16
  cdxl220010282517572D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -1.8321    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    2.2911    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7447    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    0.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    3.1819    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 13 23  1  0        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 21  1  0        0
 22 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 22  1  0        0
 32 34  1  6        0
 30 35  1  6        0
 25 36  1  6        0
 27 37  1  6        0
 31 38  1  1        0
 29 39  1  1        0
 26 40  1  1        0
 24 41  1  1        0
 34 42  1  0        0
 37 43  1  0        0
M  CHG  2  10   1  44  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3,5-diglucoside chloride

>  <Product number>
89615

>  <CAS number>
2611-67-8

>  <Molecular formula>
C27H31O16Cl

>  <Molecular weight>
646.99

>  <Synonyms>
Cyanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Centaurea sp.
Euphorbia sp.
Hydrophyllum sp.
Iris sp.
Orchis sp.
Paeonia sp.
Phaseolus sp.
Primula sp.
Punica sp.
Rosa sp.
Sambucus sp.
Sanguisorba sp.
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89615

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1.[Cl-]

$$$$
C21H21ClO11
  cdxl220010282517572D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -2.5032    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.8584    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    1.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -3.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    2.7492    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
M  CHG  2  10   1  33  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-glucoside chloride

>  <Product number>
89616

>  <CAS number>
7084-24-4

>  <Molecular formula>
C21H21O11Cl

>  <Molecular weight>
484.84

>  <Synonyms>
Asterin chloride; Chrysanthemin chloride; Glucocyanidin chloride; Kuromanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Abelmoschus sp.
Alcea sp.
Aquilegia sp.
Arum sp.
Chaenomeles sp.
Cornus sp.
Echinacea sp.
Garcinia sp.
Gossypium sp.
Hagenia sp.
Hepatica sp.
Orchis sp.
Perilla sp.
Phaseolus sp.
Picea sp.
Potentilla 
sp.
Punica sp.
Rheum sp.
Ribes sp.
Rubus sp.
Sambucus sp.
Sanguisorba sp.
Syzygium sp.
Tabebuia sp.
Urginea sp.
Vaccinium sp.
Vitis sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89616

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C26H29ClO15
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -3.1065    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    2.3857    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4704    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    0.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    2.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -2.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -0.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995   -2.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    3.2763    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 13 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
 30 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 36 39  1  6        0
 38 40  1  6        0
 33 41  1  6        0
 37 42  1  1        0
M  CHG  2  10   1  43  -1
M  END
>  <Reference Substance (en)>
Cyanidin 3-sambubioside chloride

>  <Product number>
89617

>  <CAS number>
33012-73-6

>  <Molecular formula>
C26H29O15Cl

>  <Molecular weight>
616.96

>  <Synonyms>
Cyanidin 3-(2-O-xylosylglucoside) chloride; Sambicyanin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Abelmoschus sp.
Garcinia sp.
Hibiscus sp.
Sambucus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89617

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O[C@]5([H])OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C19H22O6
  cdxl220010282517572D

 29 31  0  0  1  0  0  0  0  0999 V2000
   -0.8230    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -0.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  4  1  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  6  7  1  0        0
  3  8  1  1        0
  5  9  2  0        0
  7 10  1  1        0
  2 11  1  1        0
 10 12  1  0        0
 12 13  2  0        0
 12 14  1  0        0
 14 15  2  0        0
 14 16  1  0        0
 16 17  1  0        0
  1 18  1  6        0
  4 19  1  1        0
  4 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22  3  1  0        0
 20 23  2  0        0
 21 24  1  6        0
  2 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27  1  1  0        0
 26 28  2  0        0
 25 29  2  0        0
M  END
>  <Reference Substance (en)>
Cynaropicrin

>  <Product number>
89619

>  <CAS number>
35730-78-0

>  <Molecular formula>
C19H22O6

>  <Molecular weight>
346.38

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurea sp.
Cynara sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89619

>  <SMILES>
[H][C@@]12[C@]([H])(C([C@@H](O)C2)=C)[C@]3([H])[C@]([H])(C(C(O3)=O)=C)[C@@H](OC(C(CO)=C)=O)CC1=C

$$$$
C14H8O4
  cdxl220010282517572D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.1440    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -1.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  4 15  1  0        0
  8 16  2  0        0
 14 17  1  0        0
  7 18  2  0        0
M  END
>  <Reference Substance (en)>
Danthrone

>  <Product number>
89620

>  <CAS number>
117-10-2

>  <Molecular formula>
C14H8O4

>  <Molecular weight>
240.22

>  <Synonyms>
Chrysazin; 1,8-Dihydroxyanthraquinone

>  <Class>
Quinones

>  <Occurrence>
-

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89620

>  <SMILES>
OC1=C(C(C2=C3C=CC=C2O)=O)C(C3=O)=CC=C1

$$$$
C9H6O4
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.4289    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  6 12  1  0        0
  1 13  1  0        0
M  END
>  <Reference Substance (en)>
Daphnetin

>  <Product number>
89621

>  <CAS number>
486-35-1

>  <Molecular formula>
C9H6O4

>  <Molecular weight>
178.14

>  <Synonyms>
Daphnetol; 7,8-Dihydroxycoumarin; Ruixiangsu

>  <Class>
Phenylpropanes

>  <Occurrence>
Daphne sp.
Euphorbia sp.
Gnidia sp.
Ovidia sp.
Stellera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89621

>  <SMILES>
O=C1C=CC2=CC=C(O)C(O)=C2O1

$$$$
C29H36O10
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
    2.1388   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    2.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -2.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -2.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -0.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2 19  1  0        0
 18  3  1  0        0
  3  4  1  0        0
  5 10  1  0        0
  5  8  1  0        0
  9  6  2  0        0
  6  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
  9 12  1  0        0
  1 11  1  0        0
 11 12  1  0        0
  7 13  1  6        0
  6 14  1  0        0
 12 15  1  1        0
 11 16  2  0        0
  4 17  1  1        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 18  1  0        0
 18 22  1  6        0
  5 23  1  0        0
 23  2  1  0        0
 10 24  1  0        0
  1 25  1  1        0
 23 26  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 27 29  2  0        0
 28 30  2  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 28  1  0        0
 19 35  1  6        0
 35 36  1  0        0
 36 37  1  0        0
 36 38  2  0        0
  5 39  1  1        0
 10 40  1  0        0
  2 41  1  6        0
M  END
>  <Reference Substance (en)>
10-Deacetylbaccatin III

>  <Product number>
89622

>  <CAS number>
32981-86-5

>  <Molecular formula>
C29H36O10

>  <Molecular weight>
544.60

>  <Class>
Isoprenoids

>  <Occurrence>
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89622

>  <SMILES>
O[C@@H]1C(C)=C([C@@H](O)C([C@@]2(C)[C@@]3([H])[C@@](CO4)(OC(C)=O)[C@@]4([H])C[C@@H]2O)=O)C(C)(C)[C@@]([C@H]3OC(C5=CC=CC=C5)=O)(O)C1

$$$$
C20H28O4
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.7460   -1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    1.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -0.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  6  7  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 11  6  1  6        0
  8 18  2  0        0
 13 19  1  6        0
 12 20  1  1        0
 14 21  1  0        0
 14 22  1  6        0
 15 23  1  1        0
  7  3  2  0        0
  4 24  2  0        0
 21 25  1  0        0
M  END
>  <Reference Substance (en)>
Dehydroandrographolide

>  <Product number>
89623

>  <CAS number>
134418-28-3

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89623

>  <SMILES>
C=C1CC[C@@]([C@@](CO)(C)[C@H](O)CC2)([H])[C@]2(C)[C@H]1C/C=C3C=COC\3=O

$$$$
C15H18O2
  cdxl220010282517572D

 21 23  0  0  1  0  0  0  0  0999 V2000
   -0.0757    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    2.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  4  1  1  0        0
  3  5  1  0        0
  5  6  1  0        0
  2  7  1  0        0
  6  7  1  0        0
  4  8  1  1        0
  3  9  1  1        0
  5 10  2  0        0
  2 11  1  1        0
  1 12  1  6        0
  4 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15  3  1  0        0
 13 16  2  0        0
  2 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  1  1  0        0
 18 20  2  0        0
 17 21  2  0        0
M  END
>  <Reference Substance (en)>
Dehydrocostus lactone

>  <Product number>
89624

>  <CAS number>
477-43-0

>  <Molecular formula>
C15H18O2

>  <Molecular weight>
230.31

>  <Synonyms>
Epiligulyl oxide

>  <Class>
Isoprenoids

>  <Occurrence>
Arctium sp.
Laurus sp.
Saussurea sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89624

>  <SMILES>
[H][C@]([C@]1([H])[C@]([H])(C(C(O1)=O)=C)CC2)(C(CC3)=C)[C@]3([H])C2=C

$$$$
C15H11ClO7
  cdxl220010282517572D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.5020   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.2175    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0705    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    1.1442    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
 15 17  1  0        0
 14 18  1  0        0
 13 19  1  0        0
  1 20  1  0        0
  3 21  1  0        0
  8 22  1  0        0
M  CHG  2  10   1  23  -1
M  END
>  <Reference Substance (en)>
Delphinidin chloride

>  <Product number>
89625

>  <CAS number>
528-53-0

>  <Molecular formula>
C15H11O7Cl

>  <Molecular weight>
338.70

>  <Synonyms>
3,3',4',5,5',7-Hexahydroxyflavylium chloride

>  <Class>
Flavonoids

>  <Occurrence>
Aronia sp.
Vaccinium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89625

>  <SMILES>
OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O.[Cl-]

$$$$
C27H31ClO17
  cdxl220010282517572D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -1.8321    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.8815    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.7447    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    3.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    1.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -1.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -1.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -2.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -3.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -3.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    3.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    2.7722    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 13 23  1  0        0
 21 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 21  1  0        0
 22 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 22  1  0        0
 32 34  1  6        0
 30 35  1  6        0
 25 36  1  6        0
 27 37  1  6        0
 31 38  1  1        0
 29 39  1  1        0
 26 40  1  1        0
 24 41  1  1        0
 34 42  1  0        0
 37 43  1  0        0
 15 44  1  0        0
M  CHG  2  10   1  45  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3,5-diglucoside chloride

>  <Product number>
89626

>  <CAS number>
17670-06-3

>  <Molecular formula>
C27H31O17Cl

>  <Molecular weight>
662.99

>  <Synonyms>
Awobanin A chloride; Delphin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Crocus sp.
Hepatica sp.
Hydrophyllum sp.
Jacaranda sp.
Phaseolus sp.
Punica sp.
Tabebuia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89626

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1O.[Cl-]

$$$$
C21H21ClO12
  cdxl220010282517572D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -2.5031    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.4488    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -3.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    2.3395    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
 13 32  1  0        0
 15 33  1  0        0
M  CHG  2  10   1  34  -1
M  END
>  <Reference Substance (en)>
Delphinidin 3-glucoside chloride

>  <Product number>
89627

>  <CAS number>
6906-38-3

>  <Molecular formula>
C21H21O12Cl

>  <Molecular weight>
500.84

>  <Synonyms>
Delphinin chloride; Myrtillin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Cornus sp.
Jacaranda sp.
Malva sp.
Phaseolus sp.
Picea sp.
Punica sp.
Ribes sp.
Tabebuia sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89627

>  <SMILES>
OC1=C(O)C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1O.[Cl-]

$$$$
C20H18O5
  cdxl220010282517572D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.2833    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
  3 24  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
  2 20  1  0        0
  9 21  2  0        0
 11 22  2  0        0
 17 23  1  0        0
M  END
>  <Reference Substance (en)>
Demethoxycurcumin

>  <Product number>
89628

>  <CAS number>
22608-11-3

>  <Molecular formula>
C20H18O5

>  <Molecular weight>
338.36

>  <Synonyms>
Curcumin II; Monodemethoxycurcumin

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89628

>  <SMILES>
OC1=CC=C(/C=C/C(CC(/C=C/C2=CC=C(O)C=C2)=O)=O)C=C1OC

$$$$
C20H28O4
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -0.7416    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    1.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -2.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -3.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  1  1  0        0
  6  7  1  0        0
  6  9  1  0        0
  7  8  1  0        0
  8 11  1  0        0
 10  9  1  0        0
 10 11  1  0        0
 10 15  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
  9 16  1  1        0
 16 17  2  0        0
 17  5  1  0        0
  1 18  2  0        0
  6 19  2  0        0
 11 20  1  6        0
 10 21  1  1        0
 13 22  1  1        0
 12 23  1  0        0
 12 24  1  6        0
 23 25  1  0        0
M  END
>  <Reference Substance (en)>
14-Deoxy 11,14-didehydroandrographolide

>  <Product number>
89631

>  <CAS number>
42895-58-9

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89631

>  <SMILES>
O=C1OCC=C1/C=C/[C@@H]2C(CC[C@@]3([H])[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)=C

$$$$
C18H29NO3
  cdxl220010282517572D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2826    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   -0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  9 18  2  0        0
  2 19  1  0        0
 16 20  1  0        0
M  END
>  <Reference Substance (en)>
Dihydrocapsaicin

>  <Product number>
89647

>  <CAS number>
19408-84-5

>  <Molecular formula>
C18H29NO3

>  <Molecular weight>
307.43

>  <Synonyms>
8-Methyl N-vanillylnonamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89647

>  <SMILES>
CC(C)CCCCCCC(NCC1=CC=C(O)C(OC)=C1)=O

$$$$
C45H72O16
  cdxl220010282517572D

 69 77  0  0  1  0  0  0  0  0999 V2000
    4.9584    3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    4.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    1.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    1.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    2.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -1.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  6        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 43  1  0        0
 45 49  1  1        0
 38 50  1  1        0
 50 51  1  0        0
 36 52  1  6        0
 41 53  1  6        0
 40 54  1  1        0
 43 55  1  1        0
 47 56  1  1        0
 46 57  1  6        0
 44 58  1  1        0
 53 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 60 65  1  1        0
 61 66  1  1        0
 62 67  1  6        0
 63 68  1  1        0
 59 69  1  1        0
M  END
>  <Reference Substance (en)>
Dioscin

>  <Product number>
89648

>  <CAS number>
19057-60-4

>  <Molecular formula>
C45H72O16

>  <Molecular weight>
869.06

>  <Synonyms>
Collettiside III; Polyphyllin III

>  <Class>
Isoprenoids

>  <Occurrence>
Costus sp.
Paris sp.
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89648

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O[C@@]5([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC3=CC[C@@]1([H])[C@@](C[C@@](O7)([
H])[C@]8([H])[C@H](C)[C@]97CC[C@@H](C)CO9)([H])[C@]8(C)CC2

$$$$
C27H42O3
  cdxl220010282517572D

 35 40  0  0  1  0  0  0  0  0999 V2000
    2.0997    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -2.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 11 27  1  1        0
 15 28  1  6        0
 16 29  1  1        0
 19 30  1  1        0
 20 31  1  6        0
 22 32  1  6        0
 23 33  1  6        0
 25 34  1  6        0
  5 35  1  1        0
M  END
>  <Reference Substance (en)>
Diosgenin

>  <Product number>
89649

>  <CAS number>
512-04-9

>  <Molecular formula>
C27H42O3

>  <Molecular weight>
414.63

>  <Synonyms>
Nitogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Aletris sp.
Allium sp.
Capsicum sp.
Costus sp.
Dioscorea sp.
Lycium sp.
Paris sp.
Polygonatum sp.
Smilax sp.
Solanum sp.
Trigonella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89649

>  <SMILES>
O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])C[C@@](O5)([H])[C@]4([H])[C@H](C)[C@]65CC[C@@H](C)CO6

$$$$
C27H44O7
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -3.3870   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -0.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -2.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -3.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -1.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    1.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    3.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  2  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  1  1        0
  1 16  1  1        0
  5 17  1  1        0
  6 18  1  1        0
  7 19  2  0        0
  9 20  1  6        0
 14 21  1  6        0
 13 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 25 27  1  6        0
 26 28  1  0        0
 26 29  1  0        0
 26 30  1  1        0
 29 31  1  0        0
 31 32  1  0        0
 29 33  1  6        0
 32 34  1  0        0
 34 35  1  0        0
 34 36  1  0        0
 34 37  1  0        0
M  END
>  <Reference Substance (en)>
beta-Ecdysone

>  <Product number>
89651

>  <CAS number>
5289-74-7

>  <Molecular formula>
C27H44O7

>  <Molecular weight>
480.64

>  <Synonyms>
Commisterone; Crustecdysone; beta-Ecdysterone; 20-Hydroxy alpha-ecdysone; Isoinokosterone; Polypodine A; Polypodine C; Viticosterone

>  <Class>
Isoprenoids

>  <Occurrence>
Achyranthes sp.
Aerva sp.
Cyanotis sp.
Morus sp.
Paris sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89651

>  <SMILES>
O[C@H]1[C@@H](O)C[C@@]2(C)[C@@](C(C=C3[C@]2([H])CC[C@@]4(C)[C@]3(CC[C@]4([H])[C@@]([C@H](O)CCC(O)(C)C)(C)O)O)=O)([H])C1

$$$$
C17H24O11
  cdxl220010282517572D

 29 30  0  0  1  0  0  0  0  0999 V2000
    0.0026    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -0.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0        0
 27 28  2  0        0
 27 29  1  0        0
  7 25  1  0        0
  9 27  1  0        0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  1        0
  3 10  2  0        0
 10 11  1  0        0
  2 12  1  0        0
  2 13  1  1        0
 14 12  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 16 20  1  1        0
 18 21  1  1        0
 17 22  1  6        0
 19 23  1  6        0
 20 24  1  0        0
M  END
>  <Reference Substance (en)>
Oleoside 11-methyl ester

>  <Product number>
89652

>  <CAS number>
60539-23-3

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Synonyms>
Methyloleoside

>  <Class>
Isoprenoids

>  <Occurrence>
Olea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89652

>  <SMILES>
O=C(C1=CO[C@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)([H])/C([C@@H]1CC(O)=O)=C/C)OC

$$$$
C14H6O8
  cdxl220010282517572D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.7884   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  7  1  1  0        0
  8  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 12  1  0        0
  7  8  2  0        0
  7 10  1  0        0
  8 11  1  0        0
 16  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  2  0        0
  5 18  2  0        0
  2 19  1  0        0
  1 20  1  0        0
 14 21  1  0        0
 13 22  1  0        0
M  END
>  <Reference Substance (en)>
Ellagic acid

>  <Product number>
89653

>  <CAS number>
476-66-4

>  <Molecular formula>
C14H6O8

>  <Molecular weight>
302.20

>  <Synonyms>
Alizarin Yellow; Benzoaric acid; Elagostasine; Eleagic acid; Gallogen; Lagistase

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ailanthus sp.
Aleurites sp.
Arctostaphylos sp.
Bridelia sp.
Canarium sp.
Castanea sp.
Casuarina sp.
Cochlospermum sp.
Cornus sp.
Cyamopsis sp.
Dendranthema sp.
Eucalyptus sp.
Euphorbia sp.
Filipendula
 sp.
Flueggea sp.
Geranium sp.
Haematoxylum sp.
Hippophae sp.
Liquidambar sp.
Lithospermum sp.
Lycopus sp.
Myrtus sp.
Phyllanthus sp.
Potentilla sp.
Punica sp.
Quillaja sp.
Ricinus sp.
Sanguisorba sp.

Sapium sp.
Shorea sp.
Syzygium sp.
Terminalia sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89653

>  <SMILES>
O=C1C2=CC(O)=C(O)C3=C2C4=C(O1)C(O)=C(O)C=C4C(O3)=O

$$$$
C17H26O4
  cdxl220010282517572D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.2804    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976    0.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  3  8  1  0        0
  1  9  2  0        0
  4 10  2  0        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
M  END
>  <Reference Substance (en)>
Embelin

>  <Product number>
89654

>  <CAS number>
550-24-3

>  <Molecular formula>
C17H26O4

>  <Molecular weight>
294.39

>  <Synonyms>
Embelic acid; Emberine

>  <Class>
Quinones

>  <Occurrence>
Embelia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89654

>  <SMILES>
OC(C(C=C1O)=O)=C(CCCCCCCCCCC)C1=O

$$$$
C15H14O7
  cdxl220010282517572D

 22 24  0  0  1  0  0  0  0  0999 V2000
   -2.5060   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
 15 18  1  0        0
  8 19  1  6        0
  3 20  1  0        0
  1 21  1  0        0
 13 22  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epigallocatechin

>  <Product number>
89655

>  <CAS number>
970-74-1

>  <Molecular formula>
C15H14O7

>  <Molecular weight>
306.27

>  <Synonyms>
EGC

>  <Class>
Flavonoids

>  <Occurrence>
Agrimonia sp.
Camellia sp.
Casuarina sp.
Ephedra sp.
Geranium sp.
Ginkgo sp.
Hippophae sp.
Illicium sp.
Juniperus sp.
Maytenus sp.
Phyllanthus sp.
Potentilla sp.
Primula sp.
Rosa sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89655

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](O)CC3=C(O)C=C(O)C=C3O2)C=C1O

$$$$
C22H18O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.8561    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    3.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -2.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -3.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 14 17  1  0        0
 15 18  1  0        0
  8 19  1  6        0
  3 20  1  0        0
  1 21  1  0        0
 19 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 23  1  0        0
 28 30  1  0        0
 27 31  1  0        0
 26 32  1  0        0
 13 33  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Epigallocatechin 3-gallate

>  <Product number>
89656

>  <CAS number>
989-51-5

>  <Molecular formula>
C22H18O11

>  <Molecular weight>
458.38

>  <Synonyms>
EGCG

>  <Class>
Tannins

>  <Occurrence>
Acacia sp.
Agrimonia sp.
Camellia sp.
Casuarina sp.
Hamamelis sp.
Hippophae sp.
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89656

>  <SMILES>
OC1=C(O)C=C([C@@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC4=C(O)C=C(O)C=C4O2)C=C1O

$$$$
C11H18KNO10S2
  cdxl220010282517572D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -0.0095    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399    0.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.0838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    1.5398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5897    0.1966    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 21 22  2  0        0
 21 23  2  0        0
 21 24  1  0        0
  8 21  1  0        0
  9  1  1  0        0
  1  2  1  0        0
  1  3  2  0        0
  2  4  1  0        0
  4  5  1  1        0
  4  6  1  0        0
  6  7  2  0        0
  3  8  1  0        0
 10  9  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  6        0
 12 17  1  6        0
 11 18  1  1        0
 13 19  1  1        0
 16 20  1  0        0
M  CHG  2  24  -1  25   1
M  END
>  <Reference Substance (en)>
Epiprogoitrin potassium salt

>  <Product number>
89657

>  <CAS number>
21087-74-1

>  <Molecular formula>
C11H18NO10S2K

>  <Molecular weight>
427.49

>  <Synonyms>
2(S)-Hydroxy 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Crambe sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89657

>  <SMILES>
O[C@H](C=C)C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C15H16O9
  cdxl220010282517572D

 24 26  0  0  1  0  0  0  0  0999 V2000
   -0.0004    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  2  0        0
  1 12  1  0        0
  2 13  1  0        0
 14 13  1  1        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 16 20  1  1        0
 18 21  1  1        0
 17 22  1  6        0
 19 23  1  6        0
 20 24  1  0        0
M  END
>  <Reference Substance (en)>
Esculin

>  <Product number>
89659

>  <CAS number>
531-75-9

>  <Molecular formula>
C15H16O9

>  <Molecular weight>
340.29

>  <Synonyms>
Aesculin; Bicolorin; Crataegin; 6,7-Dihydroxycoumarin 6-glucoside; Enallachrome; Escosyl; Esculetin 6-O-glucoside; Esculoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Aesculus sp.
Capsicum sp.
Cichorium sp.
Fraxinus sp.
Olea sp.
Symphoricarpus sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89659

>  <SMILES>
O=C1C=CC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O1

$$$$
C32H40O8
  cdxl220010282517572D

 41 45  0  0  1  0  0  0  0  0999 V2000
    1.6854    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    1.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    1.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    1.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  3  2  1  0        0
  1  3  1  6        0
  6  4  1  1        0
  5  6  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  7  1  1  0        0
  8 10  1  0        0
  1  9  1  0        0
  9 12  1  0        0
 10 11  2  0        0
 11 18  1  0        0
 17 12  1  0        0
  7 13  1  6        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  2  0        0
 18 17  1  0        0
 18 19  1  6        0
 17 19  1  6        0
 10 20  1  0        0
 19 21  1  0        0
 19 22  1  0        0
  6 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  5  1  0        0
 23 26  1  6        0
 26 27  1  0        0
 27 28  2  0        0
 27 29  1  0        0
 29 30  1  0        0
 30 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 30  1  0        0
 24 36  1  6        0
  5 37  1  6        0
 37 38  1  0        0
 38 39  2  0        0
 38 40  1  0        0
  8 41  2  0        0
M  END
>  <Reference Substance (en)>
Euphorbiasteroid

>  <Product number>
89661

>  <CAS number>
28649-59-4

>  <Molecular formula>
C32H40O8

>  <Molecular weight>
552.67

>  <Class>
Isoprenoids

>  <Occurrence>
Euphorbia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89661

>  <SMILES>
[H][C@]([C@H](OC(C)=O)C1(CC[C@H]2[C@H](C2(C)C)/C=C3/C)OC1)([C@@H](OC(CC4=CC=CC=C4)=O)[C@@H](C)C5)[C@@]5(OC(C)=O)C3=O

$$$$
C19H17N3O
  cdxl220010282517572D

 24 28  0  0  1  0  0  0  0  0999 V2000
   -0.2114    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  6 15  1  1        0
  8 16  2  0        0
  7 17  1  0        0
  1 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20  2  1  0        0
 18 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 19  1  0        0
M  END
>  <Reference Substance (en)>
Evodiamine

>  <Product number>
89662

>  <CAS number>
518-17-2

>  <Molecular formula>
C19H17N3O

>  <Molecular weight>
303.36

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89662

>  <SMILES>
[H][C@@]1(N(C)C2=C3C=CC=C2)C4=C(C(C=CC=C5)=C5N4)CCN1C3=O

$$$$
C10H10O4
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7844    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    1.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  2  0        0
 12 14  1  0        0
  3 10  1  0        0
  8 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  2  9  1  0        0
M  END
>  <Reference Substance (en)>
trans-Ferulic acid

>  <Product number>
89663

>  <CAS number>
537-98-4

>  <Molecular formula>
C10H10O4

>  <Molecular weight>
194.19

>  <Synonyms>
Coniferic acid; 4-Hydroxy 3-methoxy trans-cinnamic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Abies sp.
Allium sp.
Anagallis sp.
Angelica sp.
Apium sp.
Avena sp.
Brassica sp.
Bupleurum sp.
Calendula sp.
Catalpa sp.
Chamaemelum sp.
Cichorium sp.
Cicuta sp.
Cimicifuga sp.
Cinnamomum sp.
Citrus s
p.
Cocos sp.
Consolida sp.
Cornus sp.
Elaeis sp.
Euphorbia sp.
Euphrasia sp.
Ferula sp.
Foeniculum sp.
Geranium sp.
Haematoxylum sp.
Hedera sp.
Humulus sp.
Illicium sp.
Iris sp.
Jacaranda sp.
Linum sp
.
Lycopodium sp.
Lycopus sp.
Manihot sp.
Maytenus sp.
Melissa sp.
Mentha sp.
Mentzelia sp.
Musa sp.
Olea sp.
Ononis sp.
Piper sp.
Potentilla sp.
Pterocarpus sp.
Rhododendron sp.
Ricinus sp.
Rosmarinus
 sp.
Salvia sp.
Sambucus sp.
Scrophularia sp.
Secale sp.
Sesamum sp.
Sinapis sp.
Syzygium sp.
Tanacetum sp.
Thymus sp.
Urtica sp.
Verbascum sp.
Veronica sp.
Virola sp.
Viscum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89663

>  <SMILES>
OC1=CC=C(/C=C/C(O)=O)C=C1OC

$$$$
C22H34O7
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.5017    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -1.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -1.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 12 16  1  0        0
 16 17  2  0        0
 12 18  1  1        0
 10 19  1  1        0
  8 20  1  1        0
  7 21  1  1        0
  9 22  1  6        0
  6 23  1  6        0
  3 24  1  0        0
  3 25  1  0        0
  4 26  1  6        0
  5 27  1  1        0
 20 28  1  0        0
 28 29  1  0        0
 28 30  2  0        0
M  END
>  <Reference Substance (en)>
Forskolin

>  <Product number>
89664

>  <CAS number>
66575-29-9

>  <Molecular formula>
C22H34O7

>  <Molecular weight>
410.51

>  <Synonyms>
Coleonol; Colforsin

>  <Class>
Isoprenoids

>  <Occurrence>
Coleus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89664

>  <SMILES>
O=C1[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@]3([H])[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O[C@](C=C)(C)C1

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -3.5790    0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -0.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 23 30  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  1 15  1  0        0
  3 16  1  0        0
  8 17  2  0        0
  7 18  2  0        0
 11 19  1  0        0
 13 20  1  0        0
 21 20  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 24 27  1  1        0
 26 28  1  6        0
 25 29  1  6        0
M  END
>  <Reference Substance (en)>
Frangulin A

>  <Product number>
89665

>  <CAS number>
521-62-0

>  <Molecular formula>
C21H20O9

>  <Molecular weight>
416.39

>  <Synonyms>
Emodin L-rhamnoside; Franguloside; Rhamnoxanthin

>  <Class>
Quinones

>  <Occurrence>
Rhamnus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89665

>  <SMILES>
CC1=CC(O)=C(C2=O)C(C(C3=C2C(O)=CC(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)OC)=C3)=O)=C1

$$$$
C17H22BrNO3
  cdxl220010282517572D

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.6500   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -1.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    1.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    1.2797    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0        0
  2 21  1  0        0
 13  1  2  0        0
  1  2  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4 12  2  0        0
  5  6  1  0        0
  5 16  2  0        0
  6  7  1  0        0
  7 10  1  0        0
 10  8  1  6        0
  6  9  1  1        0
 14 10  1  0        0
 10 11  1  0        0
 11  1  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 12 15  1  0        0
 14 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
 14 19  1  6        0
 19 18  1  0        0
 17 20  1  0        0
M  END
>  <Reference Substance (en)>
Galanthamine hydrobromide

>  <Product number>
89666

>  <CAS number>
1953-04-4

>  <Molecular formula>
C17H21NO3 × HBr

>  <Molecular weight>
368.27

>  <Synonyms>
Lycoremine hydrobromide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89666

>  <SMILES>
[H][C@]1(O2)C[C@@H](O)C=C[C@@]13C4=C2C(OC)=CC=C4CN(C)CC3.Br

$$$$
C22H18O11
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.8561    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    1.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    3.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -2.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -3.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  1        0
 14 17  1  0        0
 15 18  1  0        0
  8 19  1  6        0
  3 20  1  0        0
  1 21  1  0        0
 19 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 23  1  0        0
 28 30  1  0        0
 27 31  1  0        0
 26 32  1  0        0
 13 33  1  0        0
M  END
>  <Reference Substance (en)>
(-)-Gallocatechin 3-gallate

>  <Product number>
89667

>  <CAS number>
4233-96-9

>  <Molecular formula>
C22H18O11

>  <Molecular weight>
458.38

>  <Synonyms>
GCG

>  <Class>
Tannins

>  <Occurrence>
Camellia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89667

>  <SMILES>
OC1=C(O)C=C([C@H]2[C@H](OC(C3=CC(O)=C(O)C(O)=C3)=O)CC4=C(O)C=C(O)C=C4O2)C=C1O

$$$$
C30H44O7
  cdxl220010282517572D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.9908   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -1.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -1.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -2.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    1.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 32 37  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  2 15  2  0        0
  8 16  1  1        0
 13 17  1  1        0
 12 18  2  0        0
  3 19  1  0        0
  3 20  1  0        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  6        0
 26 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
 30 32  1  0        0
 32 33  1  6        0
 25 34  1  6        0
 23 35  1  6        0
 14 36  1  6        0
M  END
>  <Reference Substance (en)>
Ganoderic acid A

>  <Product number>
89668

>  <CAS number>
81907-62-2

>  <Molecular formula>
C30H44O7

>  <Molecular weight>
516.68

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89668

>  <SMILES>
O=C1CC[C@@]2(C)[C@](C[C@H](O)C3=C2C(C[C@@]4(C)[C@@]3(C)[C@@H](O)C[C@]4([H])[C@@H](CC(C[C@@H](C)C(O)=O)=O)C)=O)([H])C1(C)C

$$$$
C30H44O7
  cdxl220010282517572D

 39 42  0  0  1  0  0  0  0  0999 V2000
   -3.9927   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -1.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    0.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0        0
 37 39  1  0        0
 24 37  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  1  1        0
  5 19  1  1        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 11 25  1  6        0
 20 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
 14 29  2  0        0
 17 30  1  6        0
 12 31  1  1        0
  4 32  1  6        0
  8 33  1  1        0
 15 34  2  0        0
 22 35  2  0        0
 24 36  1  6        0
M  END
>  <Reference Substance (en)>
Ganoderic acid B

>  <Product number>
89669

>  <CAS number>
81907-61-1

>  <Molecular formula>
C30H44O7

>  <Molecular weight>
516.67

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89669

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](C[C@H](O)C([C@@](C(C[C@]3([H])[C@H](C)CC(C[C@@H](C)C(O)=O)=O)=O)(C)[C@]3(C)C4)=C2C4=O)([H])C1(C)C

$$$$
C32H42O9
  cdxl220010282517572D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -3.9927   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    0.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -2.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -1.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    0.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  2  0        0
 41 43  1  0        0
 24 41  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 11 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
  2 18  2  0        0
  5 19  1  1        0
 17 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 11 25  1  6        0
 20 26  1  6        0
  3 27  1  0        0
  3 28  1  0        0
 14 29  2  0        0
 17 30  1  6        0
 12 31  1  1        0
  4 32  1  6        0
  8 33  2  0        0
 15 34  2  0        0
 22 35  2  0        0
 24 36  1  0        0
 13 37  1  1        0
 37 38  1  0        0
 38 39  1  0        0
 38 40  2  0        0
M  END
>  <Reference Substance (en)>
Ganoderic acid F

>  <Product number>
89672

>  <CAS number>
98665-15-7

>  <Molecular formula>
C32H42O9

>  <Molecular weight>
570.67

>  <Class>
Isoprenoids

>  <Occurrence>
Ganoderma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89672

>  <SMILES>
O=C1CC[C@@]2(C)[C@](CC(C([C@@](C(C[C@]3([H])[C@H](C)CC(CC(C)C(O)=O)=O)=O)(C)[C@]3(C)[C@@H]4OC(C)=O)=C2C4=O)=O)([H])C1(C)C

$$$$
C17H24O10
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.4995   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    0.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -2.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    2.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    2.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    0.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    3.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -2.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 10 29  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  5  1  0        0
  4 10  1  0        0
 10 11  2  0        0
  3 12  1  1        0
  6 13  1  1        0
  7 14  1  0        0
 14 15  1  0        0
  5 16  1  1        0
 12 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 17  1  0        0
 22 23  1  6        0
 17 24  1  6        0
 20 25  1  6        0
 21 26  1  1        0
 19 27  1  1        0
 27 28  1  0        0
M  END
>  <Reference Substance (en)>
Geniposide

>  <Product number>
89675

>  <CAS number>
24512-63-8

>  <Molecular formula>
C17H24O10

>  <Molecular weight>
388.37

>  <Class>
Isoprenoids

>  <Occurrence>
Arbutus sp.
Cornus sp.
Eucommia sp.
Euphrasia sp.
Gardenia sp.
Rehmannia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89675

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@]1([H])CC=C3CO)OC

$$$$
C10H18O
  cdxl220010282517572D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -2.1407    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  3  1  0        0
  2  4  1  0        0
  1  5  1  0        0
  4  6  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  8 10  1  0        0
 10 11  1  0        0
M  END
>  <Reference Substance (en)>
Geraniol

>  <Product number>
89676

>  <CAS number>
106-24-1

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
Geranyl alcohol; Lemonol; (E)-Nerol

>  <Class>
Isoprenoids

>  <Occurrence>
Acacia sp.
Bowdichia sp.
Callitris sp.
Carica sp.
Chaenomeles sp.
Cymbopogon sp.
Ferula sp.
Geranium sp.
Ilex sp.
Lippia sp.
Melissa sp.
Mentha sp.
Nepeta sp.
Passiflora sp.
Stevia sp.
Syzygium sp.
Th
uja sp.
Thymus sp.
Vitis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89676

>  <SMILES>
CC(C)=CCC/C(C)=C/CO

$$$$
C15H22O
  cdxl220010282517572D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.7201   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5 10  1  0        0
  4  6  2  0        0
  3  7  2  0        0
  7  8  1  0        0
  7  9  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  1  2  0        0
 14 15  1  0        0
 10 16  1  0        0
M  END
>  <Reference Substance (en)>
Germacrone

>  <Product number>
89677

>  <CAS number>
6902-91-6

>  <Molecular formula>
C15H22O

>  <Molecular weight>
218.34

>  <Class>
Isoprenoids

>  <Occurrence>
Curcuma sp.
Eugenia sp.
Geranium sp.
Rhododendron sp.
Pimpinella sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89677

>  <SMILES>
O=C1C(C/C=C(C)/CC/C=C(C)\C1)=C(C)C

$$$$
C20H32O3
  cdxl220010282517572D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.9981    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975   -1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0        0
 21 23  1  0        0
  3 21  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  4  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
M  END
>  <Reference Substance (en)>
Ginkgolic acid C13:0

>  <Product number>
89678

>  <CAS number>
20261-38-5

>  <Molecular formula>
C20H32O3

>  <Molecular weight>
320.47

>  <Synonyms>
Ginkgoneolic acid; 6-Tridecylsalicylic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Ginkgo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89678

>  <SMILES>
OC1=CC=CC(CCCCCCCCCCCCC)=C1C(O)=O

$$$$
C53H90O22
  cdxl220010282517572D

 81 88  0  0  1  0  0  0  0  0999 V2000
   -3.4821    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    2.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    4.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    3.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    3.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    4.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    5.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    3.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461    3.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    3.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    1.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7726   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7726   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3436   -3.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    0.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   -2.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708   -5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
 49 48  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 51 55  1  6        0
 52 56  1  1        0
 50 57  1  1        0
 16 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 58  1  0        0
 63 64  1  6        0
 64 65  1  0        0
 65 66  1  0        0
 66 67  1  0        0
 67 68  1  0        0
 68 69  1  0        0
 69 70  1  0        0
 70 65  1  0        0
 58 71  1  6        0
 61 72  1  6        0
 67 73  1  6        0
 69 74  1  6        0
 68 75  1  1        0
 66 76  1  1        0
 74 77  1  0        0
 60 78  1  1        0
 62 79  1  1        0
 78 80  1  0        0
 65 81  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rb3

>  <Product number>
89679

>  <CAS number>
68406-26-8

>  <Molecular formula>
C53H90O22

>  <Molecular weight>
1079.29

>  <Synonyms>
Gypenoside IV

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89679

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O[C@@H]7O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C42H72O13
  cdxl220010282517572D

 61 66  0  0  1  0  0  0  0  0999 V2000
   -0.8908    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    2.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    2.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    5.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -2.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -3.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -3.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -2.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -3.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -3.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -4.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -5.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  0        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  6        0
  7 38  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 43 45  1  6        0
 41 46  1  6        0
 40 47  1  1        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 48  1  0        0
 51 54  1  6        0
 39 55  1  1        0
 42 56  1  1        0
 48 57  1  1        0
 49 58  1  1        0
 50 59  1  1        0
 52 60  1  1        0
 45 61  1  0        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rg2

>  <Product number>
89680

>  <CAS number>
52286-74-5

>  <Molecular formula>
C42H72O13

>  <Molecular weight>
785.03

>  <Synonyms>
Chikusetsusaponin I; Panaxoside Rg2; Prosapogenin C2

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89680

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C
@](CCC=C(C)C)(O)C)C

$$$$
C42H72O13
  cdxl220010282517572D

 61 66  0  0  1  0  0  0  0  0999 V2000
   -0.2084    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -1.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    2.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908    1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    4.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    4.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    5.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -3.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820    0.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -2.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  0        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  6        0
 16 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 50  1  0        0
 50 45  1  0        0
 38 51  1  6        0
 41 52  1  6        0
 47 53  1  6        0
 49 54  1  6        0
 48 55  1  1        0
 46 56  1  1        0
 54 57  1  0        0
 40 58  1  1        0
 42 59  1  1        0
 58 60  1  0        0
 45 61  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rg3

>  <Product number>
89681

>  <CAS number>
14197-60-5

>  <Molecular formula>
C42H72O13

>  <Molecular weight>
785.03

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89681

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=C(
C)C)(O)C)C

$$$$
C36H62O9
  cdxl220010282517572D

 50 54  0  0  1  0  0  0  0  0999 V2000
   -2.3544    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -0.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -1.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    3.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    3.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    3.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    5.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    5.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -4.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -3.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -4.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -5.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  0        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  6        0
  7 38  1  6        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 43 45  1  6        0
 41 46  1  6        0
 39 47  1  1        0
 42 48  1  1        0
 45 49  1  0        0
 40 50  1  1        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rh1

>  <Product number>
89682

>  <CAS number>
63223-86-9

>  <Molecular formula>
C36H62O9

>  <Molecular weight>
638.89

>  <Synonyms>
Prosapogenin A2; Sanchinoside B2; Sanchinoside Rh1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89682

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@]5([H])[C@](CCC=C(C)C)(O)C)C

$$$$
C36H62O8
  cdxl220010282517572D

 49 53  0  0  1  0  0  0  0  0999 V2000
   -0.9244   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -2.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -1.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -3.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    1.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    0.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -3.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -3.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  0        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  6        0
 16 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 38 44  1  6        0
 41 45  1  6        0
 40 46  1  1        0
 42 47  1  1        0
 46 48  1  0        0
 43 49  1  6        0
M  END
>  <Reference Substance (en)>
Ginsenoside Rh2

>  <Product number>
89683

>  <CAS number>
78214-33-2

>  <Molecular formula>
C36H62O8

>  <Molecular weight>
622.89

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89683

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]5([H])[C@]2(CC[C@]5([H])[C@](CCC=C(C)C)(O)C)C

$$$$
C15H20KNO10S2
  cdxl220010282517572D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -3.4968   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -2.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    0.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    1.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    2.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -1.7320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -1.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -2.1443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.7361    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 25 26  2  0        0
 25 27  2  0        0
 25 28  1  0        0
 11 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
  7 12  1  1        0
 13  9  1  0        0
 14 13  1  6        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 14  1  0        0
 15 20  1  1        0
 16 21  1  6        0
 17 22  1  1        0
 18 23  1  6        0
 23 24  1  0        0
M  CHG  2  28  -1  29   1
M  END
>  <Reference Substance (en)>
Glucobarbarin potassium salt

>  <Product number>
89684

>  <CAS number>
21087-78-5

>  <Molecular formula>
C15H20NO10S2K

>  <Molecular weight>
477.55

>  <Synonyms>
2(S)-Hydroxy 2-phenylethylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Barbarea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89684

>  <SMILES>
O[C@@H](C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N/OS(=O)([O-])=O)C2=CC=CC=C2.[K+]

$$$$
C11H20KNO11S3
  cdxl220010282517572D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -2.5880    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.1178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.4678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.4678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.4822    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  2  0        0
 23 26  1  0        0
  9 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  2  0        0
  8  9  1  0        0
 10  7  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
  2 21  2  0        0
  2 22  2  0        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucocheirolin potassium salt

>  <Product number>
89685

>  <CAS number>
15592-36-6

>  <Molecular formula>
C11H20NO11S3K

>  <Molecular weight>
477.57

>  <Synonyms>
3-(Methylsulfonyl)propylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89685

>  <SMILES>
CS(CCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O)(=O)=O.[K+]

$$$$
C12H22KNO9S3
  cdxl220010282517572D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -3.2151    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  2  0        0
 22 25  1  0        0
 10 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  7  9  2  0        0
  9 10  1  0        0
 11  8  1  6        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 12 17  1  1        0
 13 18  1  6        0
 14 19  1  1        0
 15 20  1  6        0
 20 21  1  0        0
M  CHG  2  25  -1  26   1
M  END
>  <Reference Substance (en)>
Glucoerucin potassium salt

>  <Product number>
89686

>  <CAS number>
15592-37-7

>  <Molecular formula>
C12H22NO9S3K

>  <Molecular weight>
459.60

>  <Synonyms>
4-Methylthiobutylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Camelina sp.
Eruca sp.
Sinapis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89686

>  <SMILES>
CSCCCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C11H20KNO10S3
  cdxl220010282517572D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -2.5880    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.4269    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 22 23  2  0        0
 22 24  2  0        0
 22 25  1  0        0
  9 22  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  6  8  2  0        0
  8  9  1  0        0
 10  7  1  6        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 11 16  1  1        0
 12 17  1  6        0
 13 18  1  1        0
 14 19  1  6        0
 19 20  1  0        0
  2 21  2  0        0
M  CHG  2  25  -1  26   1
M  END
>  <Reference Substance (en)>
Glucoiberin potassium salt

>  <Product number>
89687

>  <CAS number>
15592-34-4

>  <Molecular formula>
C11H20NO10S3K

>  <Molecular weight>
461.57

>  <Synonyms>
3-(Methylsulfinyl)propylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Caparis sp.
Iberis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89687

>  <SMILES>
CS(CCC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O)=O.[K+]

$$$$
C11H18KNO9S2
  cdxl220010282517572D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -1.1591    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    0.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.4127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.8394    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 20 21  2  0        0
 20 22  2  0        0
 20 23  1  0        0
  7 20  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  4  6  2  0        0
  6  7  1  0        0
  8  5  1  6        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  8  1  0        0
  9 14  1  1        0
 10 15  1  6        0
 11 16  1  1        0
 12 17  1  6        0
 17 18  1  0        0
  1 19  2  0        0
M  CHG  2  23  -1  24   1
M  END
>  <Reference Substance (en)>
Gluconapin potassium salt

>  <Product number>
89688

>  <CAS number>
245550-57-6

>  <Molecular formula>
C11H18NO9S2K

>  <Molecular weight>
411.49

>  <Synonyms>
3-Butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Brassica sp.
Crambe sp.
Sinapis sp.
Wasabi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89688

>  <SMILES>
O[C@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1S/C(CCC=C)=N/OS(=O)([O-])=O.[K+]

$$$$
C15H20KNO9S2
  cdxl220010282517572D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.3728    1.6568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    1.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.6268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.0316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.2464    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  2  0        0
 24 27  1  0        0
  6 24  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12  7  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 19  1  6        0
 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 19 23  1  0        0
 13  1  1  6        0
M  CHG  2  27  -1  28   1
M  END
>  <Reference Substance (en)>
Gluconasturtiin potassium salt

>  <Product number>
89689

>  <CAS number>
18425-76-8

>  <Molecular formula>
C15H20NO9S2K

>  <Molecular weight>
461.55

>  <Synonyms>
2-Phenylethylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Armoracia sp.
Barbarea sp.
Brassica sp.
Lepidium sp.
Nasturtium sp.
Raphanus sp.
Sinapis sp.
Wasabi sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89689

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](S/C(CCC2=CC=CC=C2)=N/OS(=O)([O-])=O)O[C@H](CO)[C@H]1O.[K+]

$$$$
C12H20KNO10S3
  cdxl220010282517572D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.3546    1.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    2.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.6476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    2.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    2.0591    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.2422    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 23 24  2  0        0
 23 25  2  0        0
 23 26  1  0        0
  6 23  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  4  6  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  6        0
 14 19  1  6        0
 13 20  1  1        0
 15 21  1  1        0
 18 22  1  0        0
 12  1  1  6        0
M  CHG  2  26  -1  27   1
M  END
>  <Reference Substance (en)>
Glucoraphenin potassium salt

>  <Product number>
89690

>  <CAS number>
108844-81-1

>  <Molecular formula>
C12H20NO10S3K

>  <Molecular weight>
473.58

>  <Synonyms>
4-Methylsulfinyl 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Raphanus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89690

>  <SMILES>
CS(/C=C/CC/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O)=O.[K+]

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.4967    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  2 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
M  END
>  <Reference Substance (en)>
Glycitein

>  <Product number>
89692

>  <CAS number>
40957-83-3

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
4',7-Dihydroxy 6-methoxyisoflavone

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89692

>  <SMILES>
O=C1C2=CC(OC)=C(O)C=C2OC=C1C3=CC=C(O)C=C3

$$$$
C22H22O10
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0690   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412   -2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    0.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0        0
  2 31  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  1 19  1  0        0
 20 19  1  6        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 23 28  1  1        0
 21 29  1  1        0
 26 30  1  0        0
M  END
>  <Reference Substance (en)>
Glycitin

>  <Product number>
89693

>  <CAS number>
40246-10-4

>  <Molecular formula>
C22H22O10

>  <Molecular weight>
446.41

>  <Synonyms>
4',7-Dihydroxy 6-methoxyisoflavone 7-O-glucoside; Glycitein 7-O-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89693

>  <SMILES>
O=C1C2=CC(OC)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2OC=C1C4=CC=C(O)C=C4

$$$$
C30H46O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.5238   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -2.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -2.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -1.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    3.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 29 35  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 22  1  0        0
 21 11  2  0        0
 11 12  1  0        0
 10 13  1  1        0
  2 14  1  1        0
  3 15  1  0        0
  3 16  1  0        0
  6 17  1  6        0
 22 18  1  6        0
  9 19  1  6        0
 12 20  2  0        0
 21 22  1  0        0
 21 25  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 26  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 26 31  1  1        0
 25 32  1  1        0
  5 33  1  1        0
 29 34  1  6        0
M  END
>  <Reference Substance (en)>
18beta-Glycyrrhetinic acid

>  <Product number>
89694

>  <CAS number>
471-53-4

>  <Molecular formula>
C30H46O4

>  <Molecular weight>
470.70

>  <Synonyms>
18beta-Glycyrrhetic acid; Glycyrrhetin; Subglycyrrhelinic acid; Uralenic acid

>  <Class>
Isoprenoids

>  <Occurrence>
Glycyrrhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89694

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C(C=C4[C@]2(CC[C@](CC5)(C)[C@@]4([H])C[C@@]5(C)C(O)=O)C)=O

$$$$
C21H20O13
  cdxl220010282517572D

 34 37  0  0  1  0  0  0  0  0999 V2000
   -2.4944   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -3.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -2.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    2.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  5  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
  4 21  1  0        0
  8 22  1  0        0
 13 23  1  0        0
 24 21  1  1        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 28 30  1  1        0
 26 31  1  1        0
 29 32  1  6        0
 27 33  1  6        0
 31 34  1  0        0
M  END
>  <Reference Substance (en)>
Gossypin

>  <Product number>
89695

>  <CAS number>
652-78-8

>  <Molecular formula>
C21H20O13

>  <Molecular weight>
480.38

>  <Synonyms>
Gossypetin 8-glucoside; 3,3',4',5,7,8-Hexahydroxyflavone 8-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Drosera sp.
Gossypium sp.
Helichrysum sp.
Hibiscus sp.
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89695

>  <SMILES>
O=C1C2=C(O)C=C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2OC(C4=CC(O)=C(O)C=C4)=C1O

$$$$
C15H18
  cdxl220010282517572D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7611    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  2  0        0
  1  4  1  0        0
  3  5  1  0        0
  4  6  2  0        0
  5  7  2  0        0
  6  7  1  0        0
  3  8  1  0        0
  6  9  1  0        0
  9 10  1  0        0
  9 11  1  0        0
  2 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14  1  2  0        0
 14 15  1  0        0
M  END
>  <Reference Substance (en)>
Guaiazulene

>  <Product number>
89697

>  <CAS number>
489-84-9

>  <Molecular formula>
C15H18

>  <Molecular weight>
198.31

>  <Class>
Isoprenoids

>  <Occurrence>
Ficus sp.
Guaiacum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89697

>  <SMILES>
CC1=C2C(C=C(C(C)C)C=C1)=C(C)C=C2

$$$$
C21H28O2
  cdxl220010282517572D

 26 29  0  0  1  0  0  0  0  0999 V2000
    1.0998    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -2.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  2  0        0
  7 16  1  1        0
 11 17  1  6        0
 12 18  1  1        0
  2 19  1  6        0
  1 20  1  1        0
  2 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  1  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 22 26  2  0        0
M  END
>  <Reference Substance (en)>
Guggulsterone E

>  <Product number>
89698

>  <CAS number>
39025-24-6

>  <Molecular formula>
C21H28O2

>  <Molecular weight>
312.45

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89698

>  <SMILES>
O=C1CC[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC(/C4=C/C)=O)[H])=C1

$$$$
C21H28O2
  cdxl220010282517572D

 26 29  0  0  1  0  0  0  0  0999 V2000
    1.0998    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    0.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    0.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  2  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  2  0        0
  7 16  1  1        0
 11 17  1  6        0
 12 18  1  1        0
  2 19  1  6        0
  1 20  1  1        0
  2 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23  1  1  0        0
 23 24  2  0        0
 22 25  2  0        0
 24 26  1  0        0
M  END
>  <Reference Substance (en)>
Guggulsterone Z

>  <Product number>
89699

>  <CAS number>
39025-23-5

>  <Molecular formula>
C21H28O2

>  <Molecular weight>
312.45

>  <Class>
Isoprenoids

>  <Occurrence>
Commiphora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89699

>  <SMILES>
O=C1CC[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(CC(/C4=C\C)=O)[H])=C1

$$$$
C13H14N2O
  cdxl220010282517572D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0786    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 12 15  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
M  END
>  <Reference Substance (en)>
Harmaline

>  <Product number>
89700

>  <CAS number>
304-21-2

>  <Molecular formula>
C13H14N2O

>  <Molecular weight>
214.27

>  <Synonyms>
3,4-Dihydroharmine; Harmidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89700

>  <SMILES>
CC1=NCCC2=C1NC3=C2C=CC(OC)=C3

$$$$
C12H13ClN2O
  cdxl220010282517572D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.9685   -1.4298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    0.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0        0
  2  7  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  2  9  1  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  3  1  0        0
 10 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 11  1  0        0
 13 16  1  0        0
M  END
>  <Reference Substance (en)>
Harmalol hydrochloride

>  <Product number>
89701

>  <CAS number>
6028-07-5

>  <Molecular formula>
C12H12N2O × HCl

>  <Molecular weight>
236.70

>  <Synonyms>
Harmidol hydrochloride; 11-Hydroxyharmalan hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Hippophae sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89701

>  <SMILES>
CC1=NCCC2=C1NC3=C2C=CC(O)=C3.Cl

$$$$
C13H12N2O
  cdxl220010282517572D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0786    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 12 15  1  0        0
  1  2  2  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  1  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  2  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 10  1  0        0
M  END
>  <Reference Substance (en)>
Harmine

>  <Product number>
89702

>  <CAS number>
442-51-3

>  <Molecular formula>
C13H12N2O

>  <Molecular weight>
212.25

>  <Synonyms>
Banisterine; Leucoharmine; Telepathine; Yageine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Banisteriopsis sp.
Peganum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89702

>  <SMILES>
CC1=NC=CC2=C1NC3=C2C=CC(OC)=C3

$$$$
C15H24O10
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -0.4256   -1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -2.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -2.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    1.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    2.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  4  8  1  1        0
  6  9  1  1        0
  8 10  1  0        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  6        0
 13 15  1  1        0
 11 16  1  1        0
 10 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 10  1  0        0
 10 22  1  6        0
 21 23  1  6        0
 19 24  1  6        0
 20 25  1  1        0
 18 26  1  1        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Harpagide

>  <Product number>
89703

>  <CAS number>
6926-08-5

>  <Molecular formula>
C15H24O10

>  <Molecular weight>
364.35

>  <Class>
Isoprenoids

>  <Occurrence>
Ajuga sp.
Harpagophytum sp.
Scrophularia sp.
Teucrium sp.
Verbascum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89703

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@]1([C@H](O)C[C@@]2(O)C)O

$$$$
C17H24O11
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.2622   -0.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    0.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -2.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    2.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    2.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    3.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -2.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -2.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 11 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  4  8  1  1        0
  6  9  1  1        0
  8 10  1  0        0
  3 11  1  0        0
 11 12  2  0        0
 10 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 10  1  0        0
 10 18  1  6        0
 17 19  1  6        0
 15 20  1  6        0
 16 21  1  1        0
 14 22  1  1        0
 22 23  1  0        0
  6 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26  5  1  0        0
 26 27  1  1        0
 24 28  2  0        0
M  END
>  <Reference Substance (en)>
Hastatoside

>  <Product number>
89705

>  <CAS number>
50816-24-5

>  <Molecular formula>
C17H24O11

>  <Molecular weight>
404.37

>  <Class>
Isoprenoids

>  <Occurrence>
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89705

>  <SMILES>
[H][C@]12[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(OC)=O)[C@]1(C(C[C@@H]2C)=O)O

$$$$
C30H48O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.8580   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -1.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    0.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    0.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  2  0        0
 35 37  1  0        0
 18 35  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  2  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 17  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 18  1  0        0
 17 18  1  0        0
 17 22  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
  2 23  1  1        0
  6 24  1  6        0
  5 25  1  1        0
  9 26  1  6        0
 10 27  1  1        0
 14 28  1  6        0
 17 29  1  1        0
 21 30  1  0        0
 21 31  1  0        0
  3 32  1  0        0
 32 33  1  0        0
  3 34  1  1        0
M  END
>  <Reference Substance (en)>
Hederagenin

>  <Product number>
89706

>  <CAS number>
465-99-6

>  <Molecular formula>
C30H48O4

>  <Molecular weight>
472.71

>  <Synonyms>
Astrantiagenin E; Caulosapogenin; Hederagenic acid; Hederagenol

>  <Class>
Isoprenoids

>  <Occurrence>
Akebia sp.
Astrantia sp.
Atriplex sp.
Caltha sp.
Caulophyllum sp.
Hedera sp.
Luffa sp.
Orthosiphon sp.
Phytolacca sp.
Pulsatilla sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89706

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C([C@]4([H])CC(C)(C)CC5)[C@@]3(C)CC[C@]45C(O)=O)([H])[C@]1(C)CO

$$$$
C28H34O15
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -0.7187    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    2.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    2.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 14 42  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 13 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 35 38  1  6        0
 36 39  1  1        0
 34 40  1  1        0
 32 31  1  6        0
 21 19  1  6        0
 33 41  1  1        0
M  END
>  <Reference Substance (en)>
Hesperidin

>  <Product number>
89707

>  <CAS number>
520-26-3

>  <Molecular formula>
C28H34O15

>  <Molecular weight>
610.57

>  <Synonyms>
Atripliside B; Cirantin; Hesperetin 7-rhamnoglucoside; Hesperetin 7-rutinoside; Hesperidoside; 3',5,7-Trihydroxy 4'-methoxyflavanone 7-rutinoside

>  <Class>
Flavonoids

>  <Occurrence>
Angelica sp.
Citrus sp.
Daphne sp.
Galium sp.
Hyssopus sp.
Mentha sp.
Rosmarinus sp.
Scrophularia sp.
Valeriana sp.
Verbascum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89707

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C=C2O[C@H](C5=CC(O)=C(C=C5)OC)C1

$$$$
C29H39NO9
  cdxl220010282517572D

 40 44  0  0  1  0  0  0  0  0999 V2000
    0.7425   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -2.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -2.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    1.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    3.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    2.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    0.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0        0
 39 40  1  0        0
  9 37  1  0        0
 27 39  1  0        0
  4  7  1  0        0
  3  1  1  0        0
 12  2  1  0        0
  1  2  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5 17  2  0        0
 16  6  2  0        0
  6  3  1  0        0
  7 11  1  0        0
 11  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10  7  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 11 15  1  1        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 16  1  0        0
 10 21  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  2  0        0
 23 25  1  0        0
 23 26  1  0        0
 25 27  1  0        0
 27 28  2  0        0
 26 29  1  0        0
 29 30  1  0        0
 23 31  1  6        0
  7 32  1  1        0
 30 33  1  0        0
 33 34  1  0        0
 33 35  1  0        0
 33 36  1  0        0
M  END
>  <Reference Substance (en)>
Homoharringtonine

>  <Product number>
89708

>  <CAS number>
26833-87-4

>  <Molecular formula>
C29H39NO9

>  <Molecular weight>
545.63

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Cephalotaxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89708

>  <SMILES>
O=C([C@](CCCC(C)(O)C)(O)CC(OC)=O)O[C@@H]1C(OC)=C[C@@]23[C@]1([H])C(C=C(OCO4)C4=C5)=C5CCN2CCC3

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.4297    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    2.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -1.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 21  2  1  6        0
 13 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 25 30  1  1        0
 23 31  1  1        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Homoorientin

>  <Product number>
89709

>  <CAS number>
4261-42-1

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Isoorientin; Lespecapitioside; Luteolin 6-C-glucoside; Lutonaretin; 3',4',5,7-Tetrahydroxyflavone 6-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Adonis sp.
Asphodelus sp.
Gentiana sp.
Gypsophila sp.
Helenium sp.
Lemna sp.
Linum sp.
Lythrum sp.
Passiflora sp.
Pimpinella sp.
Swertia sp.
Tamarindus sp.
Trigonella sp.
Viola sp.
Vitex sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89709

>  <SMILES>
OC1=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(O)=C(C(C=C(C3=CC(O)=C(O)C=C3)O4)=O)C4=C1

$$$$
C33H45NO10
  cdxl220010282517572D

 47 53  0  0  1  0  0  0  0  0999 V2000
   -1.2758   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -1.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -1.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193   -1.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    2.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    3.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    3.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    3.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -2.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -2.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0        0
 42 43  1  0        0
 44 45  1  0        0
 46 47  1  0        0
  3 40  1  6        0
 11 42  1  0        0
 19 44  1  1        0
 13 46  1  6        0
  1  2  1  0        0
  1  6  1  0        0
  3  4  1  0        0
  2  7  1  0        0
  1  8  1  1        0
  7  9  1  0        0
  9 10  1  0        0
  6 11  1  1        0
  6 12  1  0        0
 12  9  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 20 22  1  0        0
 15 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 24 26  2  0        0
 14  7  1  0        0
 17 27  1  0        0
 17 28  1  6        0
 20 28  1  6        0
 16 29  1  1        0
 18 30  1  6        0
  3  2  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  2 17  1  0        0
 16 15  1  0        0
 31 32  1  0        0
 32 33  2  0        0
 32 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 34  1  0        0
 21 31  1  1        0
M  END
>  <Reference Substance (en)>
Hypaconitine

>  <Product number>
89712

>  <CAS number>
6900-87-4

>  <Molecular formula>
C33H45NO10

>  <Molecular weight>
615.72

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89712

>  <SMILES>
[H][C@]1([C@H](C2[C@@]([C@]3([H])[C@@](C4)5[H])(OC(C)=O)[C@@H](O)[C@@H]([C@]4(O)[C@@H]3OC(C6=CC=CC=C6)=O)OC)OC)C5([C@H](CC[C@]1(C7)COC)OC)C2N7C

$$$$
C24H30O7
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -2.1454    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    2.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    0.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -2.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 30 31  1  0        0
  1 22  1  0        0
 15 24  1  0        0
 17 26  1  0        0
 18 28  1  0        0
  4 30  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  2  0        0
  5  7  1  0        0
  6  2  1  0        0
  6  7  2  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15  1  1  0        0
  1 16  2  0        0
 16 12  1  0        0
 11 12  1  1        0
 10 17  1  6        0
  9 18  1  1        0
  2 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  3  1  0        0
M  END
>  <Reference Substance (en)>
Hypophyllanthin

>  <Product number>
89713

>  <CAS number>
33676-00-5

>  <Molecular formula>
C24H30O7

>  <Molecular weight>
430.50

>  <Class>
Phenylpropanes

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89713

>  <SMILES>
COC1=CC([C@@H]2C(C3=C4OCO3)=C(C[C@H](COC)[C@H]2COC)C=C4OC)=CC=C1OC

$$$$
C33H40O15
  cdxl220010282517572D

 48 52  0  0  1  0  0  0  0  0999 V2000
    2.3393    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -1.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076   -0.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -3.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -3.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0        0
  4 47  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 12  1  0        0
 11  7  1  0        0
 11 12  2  0        0
 11 16  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
  8 17  1  0        0
  7 18  1  0        0
 10 19  1  0        0
 13 20  2  0        0
 18 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 22 24  1  0        0
 14 25  1  0        0
 15  1  1  0        0
 26 17  1  6        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 28 32  1  6        0
 30 33  1  6        0
 33 34  1  0        0
 29 35  1  1        0
 27 36  1  1        0
 37 25  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 38 43  1  1        0
 39 44  1  1        0
 41 45  1  1        0
 40 46  1  6        0
M  END
>  <Reference Substance (en)>
Icariin

>  <Product number>
89714

>  <CAS number>
489-32-7

>  <Molecular formula>
C33H40O15

>  <Molecular weight>
676.67

>  <Synonyms>
Ieariline

>  <Class>
Flavonoids

>  <Occurrence>
Epimedium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89714

>  <SMILES>
OC1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(CC=C(C)C)C3=C1C(C(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=C(C5=CC=C(C=C5)OC)O3)=O

$$$$
C16H14O4
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.7091   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -0.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    0.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 15 17  1  0        0
  2 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 20  1  1  0        0
M  END
>  <Reference Substance (en)>
Imperatorin

>  <Product number>
89715

>  <CAS number>
482-44-0

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
Ammidin; 8-Isopentenyloxypsoralene; Marmelide; Marmelosin

>  <Class>
Phenylpropanes

>  <Occurrence>
Aegle sp.
Angelica sp.
Apium sp.
Foeniculum sp.
Heracleum sp.
Levisticum sp.
Pastinaca sp.
Petroselinum sp.
Ruta sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89715

>  <SMILES>
O=C1C=CC(C=C(C=CO2)C2=C3OCC=C(C)C)=C3O1

$$$$
C16H10N2O2
  cdxl220010282517572D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.0010    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0        0
  2  1  2  0        0
  3  2  1  0        0
  4  3  2  0        0
  8  4  1  0        0
  6  5  2  0        0
  6 10  1  0        0
  7  6  1  0        0
  8  7  2  0        0
  9  8  1  0        0
 10  9  1  0        0
 13 10  2  0        0
 11 15  1  0        0
 12 11  2  0        0
 13 12  1  0        0
 14 13  1  0        0
 15 14  1  0        0
 11 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 12  1  0        0
 14 20  2  0        0
M  END
>  <Reference Substance (en)>
Indirubin

>  <Product number>
89716

>  <CAS number>
479-41-4

>  <Molecular formula>
C16H10N2O2

>  <Molecular weight>
262.27

>  <Synonyms>
Coroupitine B; Indigopurpurin; Indigo Red

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Isatis sp.
Polygonum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89716

>  <SMILES>
O=C(C1=C(N/2)C=CC=C1)C2=C3C4=C(C=CC=C4)NC/3=O

$$$$
C10H10O4
  cdxl220010282517572D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.7841    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0        0
 10 12  1  0        0
 13 14  1  0        0
  8 10  1  0        0
  2 13  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  3  9  1  0        0
M  END
>  <Reference Substance (en)>
trans-Isoferulic acid

>  <Product number>
89717

>  <CAS number>
25522-33-2

>  <Molecular formula>
C10H10O4

>  <Molecular weight>
194.19

>  <Synonyms>
Hesperetic acid; 3-Hydroxy 4-methoxy trans-cinnamic acid; 4-Methoxy trans-caffeic acid

>  <Class>
Phenylpropanes

>  <Occurrence>
Catalpa sp.
Cimicifuga sp.
Lamium sp.
Lavandula sp.
Lycopus sp.
Potentilla sp.
Salvia sp.
Scrophularia sp.
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89717

>  <SMILES>
OC1=CC(/C=C/C(O)=O)=CC=C1OC

$$$$
C21H24N2O4
  cdxl220010282517572D

 30 34  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  1        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  1        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  6        0
 23 24  2  0        0
 20 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 21  1  0        0
M  END
>  <Reference Substance (en)>
Isomitraphylline

>  <Product number>
89718

>  <CAS number>
4963-01-3

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Ajmalicine oxindole A

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89718

>  <SMILES>
[H][C@]12N(CC[C@]23C(C=CC=C4)=C4NC3=O)C[C@@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C58H94O26
  cdxl220010282517572D

 92102  0  0  1  0  0  0  0  0999 V2000
    0.8508   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -3.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -3.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -3.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -3.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180   -0.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -2.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -4.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -4.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015   -1.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333   -2.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -3.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -1.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -0.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -1.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -4.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -1.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -1.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066   -0.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6870   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9823   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130   -2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -0.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    4.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5539   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5539   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2637   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9823   -0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8396   -2.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132   -1.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  6 15  1  6        0
  5 16  1  1        0
  2 17  1  1        0
  9 10  1  0        0
 10 18  1  1        0
 13 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  3 22  1  0        0
 14 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 25 30  1  6        0
 24 31  1  6        0
 14 32  1  0        0
 32 31  1  0        0
 29 33  1  1        0
 29 34  1  6        0
 17 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 39 41  1  6        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 40 48  1  1        0
 35 49  1  1        0
 42 50  1  1        0
 47 51  1  1        0
 45 52  1  1        0
 38 53  1  6        0
 44 54  1  6        0
 46 55  1  6        0
 54 56  1  0        0
 27 57  1  6        0
 57 58  2  0        0
 58 59  1  0        0
 58 60  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 62 67  1  1        0
 63 68  1  1        0
 65 69  1  1        0
 64 70  1  6        0
 61 71  1  1        0
 48 61  1  0        0
 51 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 72 78  1  1        0
 75 79  1  1        0
 74 80  1  6        0
 73 81  1  1        0
 82 56  1  1        0
 82 83  1  0        0
 83 84  1  0        0
 84 85  1  0        0
 85 86  1  0        0
 86 87  1  0        0
 87 82  1  0        0
 84 88  1  1        0
 88 89  1  0        0
 85 90  1  6        0
 86 91  1  1        0
 87 92  1  6        0
M  END
>  <Reference Substance (en)>
Jujuboside A

>  <Product number>
89719

>  <CAS number>
55466-04-1

>  <Molecular formula>
C58H94O26

>  <Molecular weight>
1207.37

>  <Class>
Isoprenoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89719

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O[C@]4([H])O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H]3O[C@@]7([H])[C@H](
O)[C@H](O)[C@@H](O)[C@H](C)O7)CC[C@]1(C)[C@@]8([H])CC[C@@]9([H])[C@@]%10(C[C@@]%11(OC%10)[C@]9([H])[C@](O)(C)C[C@H](C=C(C)C)O%11)[C@]8(C)CC2

$$$$
C52H84O21
  cdxl220010282517572D

 81 90  0  0  1  0  0  0  0  0999 V2000
    0.1654    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    3.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    2.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    1.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    3.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575    0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312   -0.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404   -1.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984    1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    0.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    3.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749    2.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -2.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -2.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -0.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -3.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -2.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8699   -2.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -1.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2964   -2.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2964   -1.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708   -0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  6 15  1  6        0
  5 16  1  1        0
  2 17  1  1        0
  9 10  1  0        0
 10 18  1  1        0
 13 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  3 22  1  0        0
 14 23  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 25  1  0        0
 25 30  1  6        0
 24 31  1  6        0
 14 32  1  0        0
 32 31  1  0        0
 29 33  1  1        0
 29 34  1  6        0
 17 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 39 41  1  1        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 42  1  0        0
 40 48  1  6        0
 35 49  1  6        0
 42 50  1  6        0
 47 51  1  6        0
 45 52  1  6        0
 38 53  1  1        0
 44 54  1  1        0
 46 55  1  1        0
 54 56  1  0        0
 27 57  1  6        0
 57 58  2  0        0
 58 59  1  0        0
 58 60  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 65  1  0        0
 65 66  1  0        0
 66 61  1  0        0
 62 67  1  1        0
 63 68  1  1        0
 65 69  1  1        0
 64 70  1  6        0
 61 71  1  1        0
 48 61  1  0        0
 51 72  1  0        0
 72 73  1  0        0
 73 74  1  0        0
 74 75  1  0        0
 75 76  1  0        0
 76 77  1  0        0
 77 72  1  0        0
 72 78  1  1        0
 75 79  1  1        0
 74 80  1  6        0
 73 81  1  1        0
M  END
>  <Reference Substance (en)>
Jujuboside B

>  <Product number>
89720

>  <CAS number>
55466-05-2

>  <Molecular formula>
C52H84O21

>  <Molecular weight>
1045.23

>  <Class>
Isoprenoids

>  <Occurrence>
Ziziphus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89720

>  <SMILES>
[H][C@]12C(C)(C)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@]5([H])[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H]3O[C@@]6([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)CC[C@]1(C)[
C@@]7([H])CC[C@@]8([H])[C@@]9(C[C@@]%10(OC9)[C@]8([H])[C@](O)(C)C[C@H](C=C(C)C)O%10)[C@]7(C)CC2

$$$$
C17H26O10
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
    0.7377   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
  7 29  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  2  1  0        0
  1  6  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  2  9  1  1        0
  1 10  1  1        0
  6 11  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 12 18  1  6        0
 17 19  1  6        0
 15 20  1  6        0
 16 21  1  1        0
 14 22  1  1        0
 22 23  1  0        0
  2 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26  1  1  0        0
 26 27  1  1        0
 25 28  1  1        0
M  END
>  <Reference Substance (en)>
Loganin

>  <Product number>
89721

>  <CAS number>
18524-94-2

>  <Molecular formula>
C17H26O10

>  <Molecular weight>
390.39

>  <Synonyms>
7-Hydroxy 6-desoxyverbenalin; Loganoside

>  <Class>
Isoprenoids

>  <Occurrence>
Cornus sp.
Mentzelia sp.
Menyanthes sp.
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89721

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1(C[C@H](O)[C@@H]3C)[H])OC

$$$$
C30H50O
  cdxl220010282517572D

 35 39  0  0  1  0  0  0  0  0999 V2000
   -3.2625   -2.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -1.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    1.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 26  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 27  1  0        0
  6 18  1  1        0
 15 19  1  6        0
 10 20  1  6        0
 11 21  1  1        0
  3  1  1  1        0
 26 22  1  6        0
  4 23  1  0        0
  4 24  1  0        0
 14 25  1  1        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 26  1  0        0
 30 31  1  6        0
 31 32  2  0        0
 31 33  1  0        0
 27 34  1  1        0
  7 35  1  6        0
M  END
>  <Reference Substance (en)>
Lupeol

>  <Product number>
89722

>  <CAS number>
545-47-1

>  <Molecular formula>
C30H50O

>  <Molecular weight>
426.72

>  <Synonyms>
Clerodol; Fagarasterol; Lupenol; Monogynol B; beta-Viscol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Ailanthus sp.
Antennaria sp.
Arbutus sp.
Arctium sp.
Asclepias sp.
Asphodelus sp.
Betula sp.
Boswellia sp.
Bowdichia sp.
Carlina sp.
Castanea sp.
Catalpa sp.
Crataeva sp.
Dendranthema sp.
Eu
phorbia sp.
Ficus sp.
Flueggea sp.
Fraxinus sp.
Glycyrrhiza sp.
Lavandula sp.
Mallotus sp.
Phyllanthus sp.
Pistacia sp.
Pterocarpus sp.
Quercus sp.
Rhododendron sp.
Ricinus sp.
Rudbeckia sp.
Sambucus 
sp.
Shorea sp.
Sorbus sp.
Sterculia sp.
Tussilago sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89722

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@](CC[C@H]5C(C)=C)(C)[C@@]45[H])([H])C1(C)C

$$$$
C40H56O2
  cdxl220010282517572D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -8.2096   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2096   -1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4961   -1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4961    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0885    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9248   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9248    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  1        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
  6 25  1  0        0
  6 26  1  0        0
  2 27  1  6        0
  4 28  1  0        0
  9 29  1  0        0
 13 30  1  0        0
 18 31  1  0        0
 22 32  1  0        0
 24 33  1  0        0
 33 34  1  0        0
 33 38  2  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 36 40  1  1        0
 34 41  1  0        0
 34 42  1  0        0
M  END
>  <Reference Substance (en)>
Lutein

>  <Product number>
89723

>  <CAS number>
127-40-2

>  <Molecular formula>
C40H56O2

>  <Molecular weight>
568.89

>  <Class>
Isoprenoids

>  <Occurrence>
Brassica sp.
Spinacia sp.
Tagetes sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89723

>  <SMILES>
CC1(C)C[C@@H](O)C=C(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -1.0720    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -2.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 13 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
 22 17  1  6        0
M  END
>  <Reference Substance (en)>
Luteolin 7-glucoside

>  <Product number>
89724

>  <CAS number>
5373-11-5

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Cynaroside; Glucoluteolin; Glucosylluteolin; Luteoloside; Nephrocizine; 3',4',5,7-Tetrahydroxyflavone 7-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Achillea sp.
Ailanthus sp.
Antennaria sp.
Apium sp.
Baptisia sp.
Capsicum sp.
Chaerophyllum sp.
Chamaemelum sp.
Chrysanthemum sp.
Cirsium sp.
Crataegus sp.
Cynara sp.
Daphne sp.
Dendranthem
a sp.
Eclipta sp.
Fraxinus sp.
Humulus sp.
Hypericum sp.
Lippia sp.
Lycopus sp.
Manihot sp.
Melissa sp.
Mentha sp.
Myrrhis sp.
Olea sp.
Ononis sp.
Persicaria sp.
Pimpinella sp.
Reseda sp.
Rosmarinus s
p.
Salix sp.
Salvia sp.
Stevia sp.
Symphoricarpus sp.
Tanacetum sp.
Teucrium sp.
Thymus sp.
Verbascum sp.
Verbena sp.
Veronica sp.
Vitex sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89724

>  <SMILES>
OC1=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1

$$$$
C40H56
  cdxl220010282517572D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -5.9475   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 31  1  0        0
  1 32  1  0        0
  1 33  1  0        0
  5 34  1  0        0
  9 35  1  0        0
 13 36  1  0        0
 18 37  1  0        0
 22 38  1  0        0
 26 39  1  0        0
 30 40  1  0        0
M  END
>  <Reference Substance (en)>
Lycopene

>  <Product number>
89725

>  <CAS number>
502-65-8

>  <Molecular formula>
C40H56

>  <Molecular weight>
536.87

>  <Synonyms>
trans-Lycopene; Solanorubin

>  <Class>
Isoprenoids

>  <Occurrence>
Lycopersicon sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89725

>  <SMILES>
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CCC=C(C)C

$$$$
C15H25NO5
  cdxl220010282517572D

 22 23  0  0  1  0  0  0  0  0999 V2000
   -3.1649    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808    0.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  5  9  1  1        0
  3 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 13 15  2  0        0
 14 16  1  0        0
 14 17  1  0        0
 14 18  1  1        0
 16 19  1  1        0
 16 22  1  0        0
 17 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Lycopsamine

>  <Product number>
89726

>  <CAS number>
10285-07-1

>  <Molecular formula>
C15H25NO5

>  <Molecular weight>
299.37

>  <Synonyms>
Retronecine 9-(-)-viridiflorate

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Ageratum sp.
Amsinckia sp.
Anchusa sp.
Borago sp.
Cryptantha sp.
Eupatorium sp.
Heliotropium sp.
Messerschmidia sp.
Symphytum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89726

>  <SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC([C@@](C(C)C)(O)[C@@H](O)C)=O

$$$$
C29H35ClO17
  cdxl220010282517572D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -2.1889    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.6779    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.3883    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    2.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -0.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -2.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -3.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -2.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -4.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -3.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    3.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714    4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.5686    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 45 46  1  0        0
 13 43  1  0        0
 15 45  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 22 19  1  6        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 22 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 22  1  0        0
 31 33  1  6        0
 29 34  1  6        0
 24 35  1  6        0
 26 36  1  6        0
 30 37  1  1        0
 28 38  1  1        0
 25 39  1  1        0
 23 40  1  1        0
 33 41  1  0        0
 36 42  1  0        0
M  CHG  2  10   1  47  -1
M  END
>  <Reference Substance (en)>
Malvidin 3,5-diglucoside chloride

>  <Product number>
89727

>  <CAS number>
16727-30-3

>  <Molecular formula>
C29H35O17Cl

>  <Molecular weight>
691.04

>  <Synonyms>
Malvin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Malva sp.
Primula sp.
Rhododendron sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89727

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3C=C2O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)C=C1OC)OC.[Cl-]

$$$$
C23H25ClO12
  cdxl220010282517572D

 36 38  0  0  1  0  0  0  0  0999 V2000
   -2.8605    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    1.2453    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7176    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    3.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    3.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    2.1363    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 34 35  1  0        0
 13 32  1  0        0
 15 34  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  36  -1
M  END
>  <Reference Substance (en)>
Malvidin 3-glucoside chloride

>  <Product number>
89728

>  <CAS number>
7228-78-6

>  <Molecular formula>
C23H25O12Cl

>  <Molecular weight>
528.90

>  <Synonyms>
Oenin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Erica sp.
Malva sp.
Phaseolus sp.
Primula sp.
Rhododendron sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89728

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1OC)OC.[Cl-]

$$$$
C19H18O11
  cdxl220010282517572D

 30 33  0  0  1  0  0  0  0  0999 V2000
   -3.2098   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 12 15  1  0        0
 14 16  1  0        0
  8 17  2  0        0
  1 18  1  0        0
  2 19  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
 24 26  1  6        0
 22 27  1  6        0
 21 28  1  1        0
 23 29  1  1        0
 26 30  1  0        0
 20 13  1  6        0
M  END
>  <Reference Substance (en)>
Mangiferin

>  <Product number>
89729

>  <CAS number>
4773-96-0

>  <Molecular formula>
C19H18O11

>  <Molecular weight>
422.35

>  <Synonyms>
Alpizarin; Aphloiol; Chinomin; Chinonin; Hedysarid; Shamimin; 1,3,6,7-Tetrahydroxyxanthone 2-C-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Anemarrhena sp.
Asplenium sp.
Gentiana sp.
Hypericum sp.
Mangifera sp.
Swertia sp.
Smilax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89729

>  <SMILES>
OC(C([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C2O)=CC3=C2C(C4=CC(O)=C(O)C=C4O3)=O

$$$$
C15H24N2O
  cdxl220010282517572D

 22 25  0  0  1  0  0  0  0  0999 V2000
   -1.4322   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -1.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  8  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  9  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  8 18  1  6        0
  9 19  1  6        0
 10 20  1  6        0
 17 21  2  0        0
 13 22  1  1        0
M  END
>  <Reference Substance (en)>
Matrine

>  <Product number>
89730

>  <CAS number>
519-02-8

>  <Molecular formula>
C15H24N2O

>  <Molecular weight>
248.37

>  <Synonyms>
Matridin 15-one

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89730

>  <SMILES>
[H][C@@]1(CN2[C@]3([H])CCCC2=O)CCCN4[C@]1([H])[C@]3([H])CCC4

$$$$
C33H45NO11
  cdxl220010282517572D

 48 54  0  0  1  0  0  0  0  0999 V2000
   -1.1212   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -0.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    2.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    3.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -1.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -3.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0        0
 43 44  1  0        0
 45 46  1  0        0
 47 48  1  0        0
  3 41  1  6        0
 11 43  1  0        0
 19 45  1  1        0
 13 47  1  6        0
  1  2  1  0        0
  1  6  1  0        0
  3  4  1  0        0
  2  7  1  0        0
  1  8  1  1        0
  7  9  1  0        0
  9 10  1  0        0
  6 11  1  1        0
  6 12  1  0        0
 12  9  1  0        0
  1 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 15 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 21 22  1  1        0
 22 23  1  0        0
 23 24  2  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  2  0        0
 30 25  1  0        0
 20 31  1  0        0
 18 32  1  6        0
 15 33  1  1        0
 33 34  1  0        0
 34 35  1  0        0
 34 36  2  0        0
 14  7  1  0        0
 17 37  1  0        0
 17 38  1  6        0
 20 38  1  6        0
 16 39  1  1        0
  5 40  1  6        0
  4  5  1  0        0
  3  2  1  0        0
  2 17  1  0        0
  5  6  1  0        0
 16 15  1  0        0
M  END
>  <Reference Substance (en)>
Mesaconitine

>  <Product number>
89731

>  <CAS number>
2752-64-9

>  <Molecular formula>
C33H45NO11

>  <Molecular weight>
631.72

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Aconitum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89731

>  <SMILES>
[H][C@]([C@](C1)2COC)([C@H](C3[C@@]([C@]4([H])[C@@](C5)6[H])(OC(C)=O)[C@@H](O)[C@@H]([C@]5(O)[C@@H]4OC(C7=CC=CC=C7)=O)OC)OC)C6([C@H](C[C@H]2O)OC)C3N1C

$$$$
C12H14O3
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4987    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    1.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  2 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
 10 12  1  0        0
 12 13  1  0        0
M  END
>  <Reference Substance (en)>
trans-p-Methoxycinnamic acid ethyl ester

>  <Product number>
89732

>  <CAS number>
24393-56-4

>  <Molecular formula>
C12H14O3

>  <Molecular weight>
206.24

>  <Synonyms>
Ethyl p-methoxycinnamate

>  <Class>
Phenylpropanes

>  <Occurrence>
Curcuma sp.
Hedychium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89732

>  <SMILES>
O=C(OCC)/C=C/C1=CC=C(C=C1)OC

$$$$
C10H8O3
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.0716    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
  1 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
M  END
>  <Reference Substance (en)>
7-Methoxycoumarin

>  <Product number>
89733

>  <CAS number>
531-59-9

>  <Molecular formula>
C10H8O3

>  <Molecular weight>
176.17

>  <Synonyms>
Ayapanin; Herniarin; Methylumbelliferone; Umbelliferone methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Apium sp.
Artemisia sp.
Chamomilla sp.
Chrysanthemum sp.
Citrus sp.
Glycyrrhiza sp.
Lavandula sp.
Melilotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89733

>  <SMILES>
O=C1C=CC2=CC=C(C=C2O1)OC

$$$$
C21H30O3
  cdxl220010282517572D

 27 31  0  0  1  0  0  0  0  0999 V2000
   -1.7291    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -0.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    1.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    1.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0        0
 15 26  1  1        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
  2 15  1  0        0
  6 16  1  6        0
 15 16  1  0        0
 15 17  1  0        0
 17 18  1  0        0
  2 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 10 22  1  6        0
 14 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 13  1  0        0
M  END
>  <Reference Substance (en)>
16-O-Methylcafestol

>  <Product number>
89734

>  <CAS number>
108214-28-4

>  <Molecular formula>
C21H30O3

>  <Molecular weight>
330.47

>  <Class>
Isoprenoids

>  <Occurrence>
Coffea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89734

>  <SMILES>
OC[C@@]1([C@]2([H])CC[C@]3([H])[C@](CC[C@@]4([H])[C@@]3(C)CCC5=C4C=CO5)(C1)C2)OC

$$$$
C11H14O2
  cdxl220010282517572D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.0705    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
  1 10  1  0        0
 12 13  1  0        0
  2 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  10  11
M  SBL   1  1   2
M  SMT   1 OCH3
M  SBV   1   2    0.7136   -0.4120
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  12  13
M  SBL   2  1   4
M  SMT   2 OCH3
M  SBV   2   4    0.7136    0.4120
M  END
>  <Reference Substance (en)>
Methyleugenol

>  <Product number>
89735

>  <CAS number>
93-15-2

>  <Molecular formula>
C11H14O2

>  <Molecular weight>
178.23

>  <Synonyms>
4-Allylveratrole; Chavibetol methyl ether; Eugenol methyl ether; Methylchavibetol; Veratrole methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Acorus sp.
Asarum sp.
Canarium sp.
Cannabis sp.
Cinnamomum sp.
Croton sp.
Cymbopogon sp.
Daphne sp.
Grindelia sp.
Illicium sp.
Juniperus sp.
Laurus sp.
Melaleuca sp.
Musa sp.
Myrtus sp.
Ocimum sp.
Pip
er sp.
Syzygium sp.
Vanillosmopsis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/methyleugenol-89735

>  <SMILES>
C=CCC(C=C1)=CC(OC)=C1OC

$$$$
C21H24N2O4
  cdxl220010282517572D

 30 34  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  1        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  1        0
 23 24  2  0        0
 20 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 21  1  0        0
M  END
>  <Reference Substance (en)>
Mitraphylline

>  <Product number>
89736

>  <CAS number>
509-80-8

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Ajmalicine oxindole B; Rubradinine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89736

>  <SMILES>
[H][C@]12N(CC[C@@]23C(C=CC=C4)=C4NC3=O)C[C@@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C16H30O
  cdxl220010282517572D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.3269    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  6  1  0        0
  1  3  1  0        0
  3  4  1  0        0
  7  5  1  0        0
  4  5  1  0        0
  6  9  1  0        0
  7  8  1  0        0
  8 11  1  0        0
 10  9  1  0        0
 10 15  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 10 16  2  0        0
 14 17  1  0        0
M  END
>  <Reference Substance (en)>
Muscone

>  <Product number>
89737

>  <CAS number>
541-91-3

>  <Molecular formula>
C16H30O

>  <Molecular weight>
238.42

>  <Synonyms>
3-Methylcyclopentadecanone; Moschus ketone

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Moschus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89737

>  <SMILES>
O=C1CCCCCCCCCCCCC(C)C1

$$$$
C15H12O5
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.5045    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
M  END
>  <Reference Substance (en)>
Naringenin

>  <Product number>
89738

>  <CAS number>
67604-48-2

>  <Molecular formula>
C15H12O5

>  <Molecular weight>
272.26

>  <Synonyms>
4',5,7-Trihydroxyflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Centaurea sp.
Citrus sp.
Cochlospermum sp.
Equisetum sp.
Eriodictyon sp.
Glycyrrhiza sp.
Helichrysum sp.
Inula sp.
Lippia sp.
Pterocarpus sp.
Salix sp.
Silybum sp.
Tanacetum sp.
Thymus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89738

>  <SMILES>
O=C1C2=C(O)C=C(O)C=C2OC(C3=CC=C(O)C=C3)C1

$$$$
C27H32O14
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -0.3610   -0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -3.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -0.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -2.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 14 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 21 19  1  6        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 34 38  1  6        0
 32 39  1  6        0
 36 40  1  6        0
 37 41  1  6        0
 35 42  1  1        0
M  END
>  <Reference Substance (en)>
Naringin

>  <Product number>
89739

>  <CAS number>
10236-47-2

>  <Molecular formula>
C27H32O14

>  <Molecular weight>
580.54

>  <Synonyms>
Naringenin 7-neohesperidoside; Naringenin 7-rhamnoglucoside; Naringoside; 4',5,7-Trihydroxyflavanone 7-neohesperidoside; 4',5,7-Trihydroxyflavanone 7-rhamnoglucoside 

>  <Class>
Flavonoids

>  <Occurrence>
Adiantum sp.
Citrus sp.
Origanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89739

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C5=CC=C(O)C=C5)C1

$$$$
C26H40O8
  cdxl220010282517572D

 35 38  0  0  1  0  0  0  0  0999 V2000
    4.8835   -1.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -1.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    1.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    1.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941   -0.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  1  1  0        0
  6  7  1  0        0
  6  9  1  0        0
  7  8  1  0        0
  8 11  1  0        0
 10  9  1  0        0
 10 11  1  0        0
 10 15  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
  9 16  1  1        0
 16 17  1  0        0
 17  4  1  0        0
  5 18  2  0        0
  6 19  2  0        0
 10 20  1  1        0
 11 21  1  6        0
 12 22  1  0        0
 22 23  1  0        0
 24 23  1  6        0
 12 25  1  6        0
 24 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 24  1  0        0
 29 31  1  6        0
 27 32  1  6        0
 28 33  1  1        0
 26 34  1  1        0
 31 35  1  0        0
M  END
>  <Reference Substance (en)>
Neoandrographolide

>  <Product number>
89740

>  <CAS number>
27215-14-1

>  <Molecular formula>
C26H40O8

>  <Molecular weight>
480.60

>  <Class>
Isoprenoids

>  <Occurrence>
Andrographis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89740

>  <SMILES>
O=C1C(CC[C@@H]2C(CC[C@@]3([H])[C@@]2(C)CCC[C@@]3(C)CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C)=CCO1

$$$$
C28H34O15
  cdxl220010282517572D

 44 48  0  0  1  0  0  0  0  0999 V2000
   -0.3425   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -2.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -2.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -0.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -2.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3770    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0        0
 14 43  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
  7 17  2  0        0
  3 18  1  0        0
  1 19  1  0        0
 13 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 29 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 34 38  1  6        0
 32 39  1  6        0
 36 40  1  6        0
 37 41  1  6        0
 35 42  1  1        0
 21 19  1  6        0
M  END
>  <Reference Substance (en)>
Neohesperidin

>  <Product number>
89741

>  <CAS number>
13241-33-3

>  <Molecular formula>
C28H34O15

>  <Molecular weight>
610.57

>  <Synonyms>
Hesperetin 7-neohesperidoside; Hesperetin 7-rhamnoglucoside; 3',5,7-Trihydroxy 4'-methoxyflavanone 7-neohesperidoside; 3',5,7-Trihydroxy 4'-methoxyflavanone 7-rhamnoglucoside

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89741

>  <SMILES>
O=C1C2=C(O)C=C(O[C@H]3[C@H](O[C@]4([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O[C@H](C5=CC(O)=C(C=C5)OC)C1

$$$$
C47H80O18
  cdxl220010282517572D

 71 77  0  0  1  0  0  0  0  0999 V2000
   -2.6040    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    2.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    5.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    4.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    4.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    5.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    3.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    3.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -4.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -3.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -2.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -1.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299   -2.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -3.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -4.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -1.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154   -0.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 34 36  1  0        0
 26 37  1  0        0
 38 37  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 38  1  0        0
 43 44  1  6        0
 41 45  1  6        0
 42 46  1  1        0
 40 47  1  1        0
 47 48  1  0        0
  7 49  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 54 56  1  6        0
 52 57  1  6        0
 51 58  1  1        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 64  1  0        0
 64 59  1  0        0
 62 65  1  1        0
 50 66  1  1        0
 53 67  1  1        0
 59 68  1  1        0
 60 69  1  1        0
 61 70  1  6        0
 56 71  1  0        0
M  END
>  <Reference Substance (en)>
Notoginsenoside R1

>  <Product number>
89743

>  <CAS number>
80418-24-2

>  <Molecular formula>
C47H80O18

>  <Molecular weight>
933.14

>  <Synonyms>
Sanchinoside R1; Sanqi glucoside R1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89743

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@]6([H])[C@](CCC=
C(C)C)(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C)C

$$$$
C32H48O9
  cdxl220010282517572D

 45 50  0  0  1  0  0  0  0  0999 V2000
   -1.6555   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    2.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -0.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -2.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -2.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -0.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -1.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -2.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 44 45  1  0        0
 35 44  1  6        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 30  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 30  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
  9 29  1  6        0
 28 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 34 37  1  1        0
 33 38  1  6        0
 31 39  1  6        0
 16 40  1  1        0
 40 41  1  0        0
 41 42  2  0        0
 41 43  1  0        0
M  END
>  <Reference Substance (en)>
Oleandrin

>  <Product number>
89744

>  <CAS number>
465-16-7

>  <Molecular formula>
C32H48O9

>  <Molecular weight>
576.73

>  <Synonyms>
Corrigen; Foliandrin; Folinerin; Neriol; Neriolin; Neriostene

>  <Class>
Isoprenoids

>  <Occurrence>
Nerium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89744

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@@H](C)[C@H](O)[C@H](C6)OC)C[C@@]5([H])CC[C@@]4([H])[C@@]3(O)C[C@@H]2OC(C)=O)=C1

$$$$
C20H28O6
  cdxl220010282517572D

 28 32  0  0  1  0  0  0  0  0999 V2000
   -2.3459    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -1.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    1.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
  9 12  1  0        0
 11 13  1  0        0
 12 14  1  0        0
 13 15  1  0        0
 14 15  1  0        0
  3 16  1  0        0
  3 17  1  0        0
  6 18  1  1        0
  7 19  1  1        0
  4 20  1  6        0
 12 21  2  0        0
 14 22  2  0        0
 10 23  1  1        0
  5 24  1  6        0
 24 25  1  0        0
  8 25  1  6        0
  9 26  1  6        0
 15 26  1  6        0
 26 27  1  0        0
  8 28  1  0        0
M  END
>  <Reference Substance (en)>
Oridonin

>  <Product number>
89745

>  <CAS number>
28957-04-2

>  <Molecular formula>
C20H28O6

>  <Molecular weight>
364.44

>  <Synonyms>
Isodonol

>  <Class>
Isoprenoids

>  <Occurrence>
Isodon sp.
Rabdosia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89745

>  <SMILES>
CC1(C)CC[C@H](O)[C@]2(CO3)[C@]1([H])[C@H](O)[C@]3(O)[C@@](C4=O)([C@@H]5O)[C@@]2([H])CC[C@H]5C4=C

$$$$
C21H20O11
  cdxl220010282517572D

 32 35  0  0  1  0  0  0  0  0999 V2000
   -2.1423   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
 14 19  1  0        0
  7 20  2  0        0
 21  4  1  6        0
 13 22  1  0        0
 21 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 21  1  0        0
 26 28  1  6        0
 24 29  1  6        0
 23 30  1  1        0
 25 31  1  1        0
 28 32  1  0        0
M  END
>  <Reference Substance (en)>
Orientin

>  <Product number>
89746

>  <CAS number>
28608-75-5

>  <Molecular formula>
C21H20O11

>  <Molecular weight>
448.38

>  <Synonyms>
Luteolin 8-C-glucoside; Lutexin; 3',4',5,7-Tetrahydroxyflavone 8-C-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Adonis sp.
Arum sp.
Aspalathus sp.
Cannabis sp.
Capsicum sp.
Carlina sp.
Chamaecytisus sp.
Daphne sp.
Fagopyrum sp.
Gypsophila sp.
Helenium sp.
Hypericum sp.
Lemna sp.
Linum sp.
Lythrum sp.
Ocimum sp.

Origanum sp.
Passiflora sp.
Sigesbeckia sp.
Tamarindus sp.
Tanacetum sp.
Viola sp.
Vitex sp.
Wikstroemia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89746

>  <SMILES>
OC1=CC(O)=C(C(C=C(C2=CC(O)=C(O)C=C2)O3)=O)C3=C1[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4

$$$$
C15H16O3
  cdxl220010282517572D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.3934   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0        0
  1 17  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
  4 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 14 16  1  0        0
M  END
>  <Reference Substance (en)>
Osthole

>  <Product number>
89747

>  <CAS number>
484-12-8

>  <Molecular formula>
C15H16O3

>  <Molecular weight>
244.29

>  <Synonyms>
7-Methoxy 8-isopentenylcoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.
Cnidium sp.
Pastinaca sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89747

>  <SMILES>
O=C1C=CC2=CC=C(C(CC=C(C)C)=C2O1)OC

$$$$
C15H24N2O2
  cdxl220010282517572D

 23 26  0  0  1  0  0  0  0  0999 V2000
   -1.4322   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.4444    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.0286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -1.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -2.2694    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  8  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  9  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  8 11  1  0        0
  9 10  1  0        0
 10 13  1  0        0
 12 11  1  0        0
 12 13  1  0        0
 12 17  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  8 18  1  6        0
  9 19  1  6        0
 10 20  1  6        0
 17 21  2  0        0
 13 22  1  1        0
  4 23  1  0        0
M  CHG  2   4   1  23  -1
M  END
>  <Reference Substance (en)>
Oxymatrine

>  <Product number>
89748

>  <CAS number>
16837-52-8

>  <Molecular formula>
C15H24N2O2

>  <Molecular weight>
264.37

>  <Synonyms>
Ammothamnine; Matridin 15-one 1-oxide; Matrine N-oxide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89748

>  <SMILES>
[H][C@@]1(CN2[C@]3([H])CCCC2=O)CCC[N+]4([O-])[C@]1([H])[C@]3([H])CCC4

$$$$
C9H10O3
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0        0
  2 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  4 10  1  0        0
M  END
>  <Reference Substance (en)>
Paeonol

>  <Product number>
89749

>  <CAS number>
552-41-0

>  <Molecular formula>
C9H10O3

>  <Molecular weight>
166.18

>  <Synonyms>
2'-Hydroxy 4'-methoxyacetophenone; Resacetophenone 4-O-methyl ether

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Paeonia sp.
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89749

>  <SMILES>
O=C(C)C1=CC=C(C=C1O)OC

$$$$
C30H52O3
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -2.5025   -1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -2.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 11 32  1  1        0
 13 33  1  1        0
 30 34  1  0        0
 30 35  1  0        0
 25 36  1  6        0
 26 37  1  1        0
M  END
>  <Reference Substance (en)>
Panaxadiol

>  <Product number>
89750

>  <CAS number>
19666-76-3

>  <Molecular formula>
C30H52O3

>  <Molecular weight>
460.74

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89750

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)O5)C

$$$$
C30H52O4
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
   -2.5025   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -2.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    3.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -3.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 11 32  1  1        0
 13 33  1  1        0
 30 34  1  0        0
 30 35  1  0        0
 25 36  1  6        0
 26 37  1  1        0
  7 38  1  1        0
M  END
>  <Reference Substance (en)>
Panaxatriol

>  <Product number>
89751

>  <CAS number>
32791-84-7

>  <Molecular formula>
C30H52O4

>  <Molecular weight>
476.74

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89751

>  <SMILES>
C[C@@]12C[C@@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)O5)C

$$$$
C15H26O
  cdxl220010282517572D

 16 18  0  0  1  0  0  0  0  0999 V2000
   -1.7833    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  1  0        0
  3 12  1  0        0
  6 13  1  6        0
  9 14  1  1        0
  5 15  1  6        0
 10 16  1  1        0
  2 16  1  1        0
M  END
>  <Reference Substance (en)>
Patchouli alcohol

>  <Product number>
89752

>  <CAS number>
5986-55-0

>  <Molecular formula>
C15H26O

>  <Molecular weight>
222.37

>  <Synonyms>
Patchoulol

>  <Class>
Isoprenoids

>  <Occurrence>
Pogostemon sp.
Valeriana sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89752

>  <SMILES>
CC1(C)[C@@H]2CC[C@]3(C)[C@@]1(O)CC[C@H](C)[C@@H]3C2

$$$$
C21H21ClO10
  cdxl220010282517572D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -2.5005    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.8582    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0765    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -3.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    2.7490    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  32  -1
M  END
>  <Reference Substance (en)>
Pelargonidin 3-glucoside chloride

>  <Product number>
89753

>  <CAS number>
18466-51-8

>  <Molecular formula>
C21H21O10Cl

>  <Molecular weight>
468.85

>  <Synonyms>
Callistephin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Fragaria sp.
Punica sp.
Urginea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89753

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1.[Cl-]

$$$$
C22H23ClO11
  cdxl220010282517572D

 34 36  0  0  1  0  0  0  0  0999 V2000
   -2.5004    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.2449    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.0765    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -1.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -3.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -3.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    3.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    2.1356    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 32 33  1  0        0
 15 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
M  CHG  2  10   1  34  -1
M  END
>  <Reference Substance (en)>
Peonidin 3-glucoside chloride

>  <Product number>
89754

>  <CAS number>
6906-39-4

>  <Molecular formula>
C22H23O11Cl

>  <Molecular weight>
498.87

>  <Synonyms>
Glucopeonidin chloride

>  <Class>
Flavonoids

>  <Occurrence>
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89754

>  <SMILES>
OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1OC.[Cl-]

$$$$
C22H23ClO12
  cdxl220010282517572D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -2.8605    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    1.4492    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7176    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    2.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -2.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -1.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -2.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    2.3401    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 33 34  1  0        0
 13 33  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  8 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  1 20  1  0        0
 21 17  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 23 27  1  6        0
 25 28  1  6        0
 24 29  1  1        0
 22 30  1  1        0
 28 31  1  0        0
 15 32  1  0        0
M  CHG  2  10   1  35  -1
M  END
>  <Reference Substance (en)>
Petunidin 3-glucoside chloride

>  <Product number>
89755

>  <CAS number>
6988-81-4

>  <Molecular formula>
C22H23O12Cl

>  <Molecular weight>
514.87

>  <Class>
Flavonoids

>  <Occurrence>
Alcea sp.
Phaseolus sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89755

>  <SMILES>
OC1=C(C=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C1O)OC.[Cl-]

$$$$
C24H34O6
  cdxl220010282517572D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -3.2310   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    0.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -1.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    1.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -1.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 29 30  1  0        0
  1 19  1  0        0
  2 21  1  0        0
 17 23  1  0        0
 18 25  1  0        0
 14 27  1  0        0
 13 29  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 17  1  1        0
  8 18  1  1        0
M  END
>  <Reference Substance (en)>
Phyllanthin

>  <Product number>
89756

>  <CAS number>
10351-88-9

>  <Molecular formula>
C24H34O6

>  <Molecular weight>
418.53

>  <Class>
Phenylpropanes

>  <Occurrence>
Phyllanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89756

>  <SMILES>
COC1=C(C=CC(C[C@H](COC)[C@@H](COC)CC2=CC(OC)=C(C=C2)OC)=C1)OC

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.7817    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  1 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 13 17  1  0        0
 11 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Physcion

>  <Product number>
89757

>  <CAS number>
521-61-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
1,8-Dihydroxy 6-methoxy 3-methylanthraquinone; Emodin 3-methyl ether; 6-Methoxychrysophanic acid; 6-O-Methylemodin; Parietin; Rheochrysidin

>  <Class>
Quinones

>  <Occurrence>
Cassia sp.
Fallopia sp.
Harungana sp.
Polygonum sp.
Rhamnus sp.
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89757

>  <SMILES>
O=C(C1=C2C(O)=CC(C)=C1)C3=CC(OC)=CC(O)=C3C2=O

$$$$
C24H28O11
  cdxl220010282517572D

 38 42  0  0  1  0  0  0  0  0999 V2000
    2.0184    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    2.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    0.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -0.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -1.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -1.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  7  1  6        0
  6  8  1  6        0
  3  9  1  6        0
  9 10  1  0        0
 10 11  1  0        0
 10 15  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 12 16  1  1        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 18 20  2  0        0
 19 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 26  1  0        0
 26 27  2  0        0
 27 22  1  0        0
 13 28  1  6        0
 14 29  1  1        0
 15 30  1  6        0
 10 31  1  6        0
  6 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34  5  1  0        0
 34 35  1  6        0
 33 36  1  6        0
 32 36  1  6        0
 32 37  1  0        0
 37 38  1  0        0
M  END
>  <Reference Substance (en)>
Picroside I

>  <Product number>
89758

>  <CAS number>
27409-30-9

>  <Molecular formula>
C24H28O11

>  <Molecular weight>
492.48

>  <Synonyms>
6'-Cinnamoylcatalpol

>  <Class>
Isoprenoids

>  <Occurrence>
Picrorhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89758

>  <SMILES>
[H][C@@]12C=CO[C@@H](O[C@]3([H])O[C@H](COC(/C=C/C4=CC=CC=C4)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1([C@]5(CO)[C@@H](O5)[C@H]2O)[H]

$$$$
C23H28O13
  cdxl220010282517572D

 39 43  0  0  1  0  0  0  0  0999 V2000
   -1.6937    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    0.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -0.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -0.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    2.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   -1.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    0.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -1.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -2.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    1.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0        0
 24 38  1  0        0
  1  2  1  0        0
  1  4  2  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  6  7  1  6        0
  3  8  1  6        0
  8  9  1  0        0
  5 10  1  6        0
  6 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13  5  1  0        0
 13 14  1  6        0
 12 15  1  6        0
 11 15  1  6        0
 11 16  1  0        0
 16 17  1  0        0
 14 18  1  0        0
 18 19  2  0        0
 18 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  2  0        0
 23 24  1  0        0
 24 25  2  0        0
 25 20  1  0        0
 23 26  1  0        0
  9 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31  9  1  0        0
  9 32  1  6        0
 31 33  1  6        0
 29 34  1  6        0
 28 35  1  1        0
 30 36  1  1        0
 35 37  1  0        0
M  END
>  <Reference Substance (en)>
Picroside II

>  <Product number>
89759

>  <CAS number>
39012-20-9

>  <Molecular formula>
C23H28O13

>  <Molecular weight>
512.47

>  <Synonyms>
Amphicoside II; 6-Vanillylcatalpol

>  <Class>
Isoprenoids

>  <Occurrence>
Picrorhiza sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89759

>  <SMILES>
[H][C@]1([C@]2(CO)[C@@H](O2)[C@H]3OC(C4=CC=C(O)C(OC)=C4)=O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@]13[H]

$$$$
C17H19NO3
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.2033   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -0.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    0.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 18  2  0        0
 17 15  2  0        0
 15 12  1  0        0
  7 16  2  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Piperine

>  <Product number>
89760

>  <CAS number>
94-62-2

>  <Molecular formula>
C17H19NO3

>  <Molecular weight>
285.34

>  <Synonyms>
1-Piperoylpiperidine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89760

>  <SMILES>
O=C(/C=C/C=C/C1=CC=C(OCO2)C2=C1)N3CCCCC3

$$$$
C20H30O14
  cdxl220010282517572D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -2.8550    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    3.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -3.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -3.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -3.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0        0
 12 13  1  0        0
  7 10  1  0        0
  2 12  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  0        0
 15 14  1  6        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 15  1  0        0
 19 21  1  6        0
 17 22  1  6        0
 16 23  1  1        0
 18 24  1  1        0
 21 25  1  0        0
 25 26  1  1        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 26  1  0        0
 31 32  1  6        0
 29 33  1  6        0
 30 34  1  1        0
M  END
>  <Reference Substance (en)>
Primeverin

>  <Product number>
89761

>  <CAS number>
154-60-9

>  <Molecular formula>
C20H28O13

>  <Molecular weight>
476.44

>  <Class>
Organic acids & Esters

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89761

>  <SMILES>
O=C(C1=CC=C(C=C1O)OC)OC.O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2

$$$$
C12H16O3
  cdxl220010282517572D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8548    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0        0
  8 14  1  0        0
  2  1  1  0        0
  3  2  1  0        0
  4  3  1  0        0
  5  4  1  0        0
 10  5  1  0        0
 12  6  2  0        0
  9  7  2  0        0
  9  8  1  0        0
 10  9  1  0        0
 11 10  2  0        0
 12 11  1  0        0
 13  8  2  0        0
 13 12  1  0        0
M  END
>  <Reference Substance (en)>
Primin

>  <Product number>
89762

>  <CAS number>
15121-94-5

>  <Molecular formula>
C12H16O3

>  <Molecular weight>
208.26

>  <Class>
Quinones

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89762

>  <SMILES>
CCCCCC(C(C(OC)=C1)=O)=CC1=O

$$$$
C20H28O13
  cdxl220010282517572D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -2.4986    2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    3.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -3.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -3.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 32 33  1  0        0
  7 30  1  0        0
  1 32  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  6        0
 12 17  1  6        0
 11 18  1  1        0
 13 19  1  1        0
 16 20  1  0        0
 20 21  1  1        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 26 27  1  6        0
 24 28  1  6        0
 25 29  1  1        0
 10  9  1  6        0
M  END
>  <Reference Substance (en)>
Primulaverin

>  <Product number>
89763

>  <CAS number>
154-61-0

>  <Molecular formula>
C20H28O13

>  <Molecular weight>
476.44

>  <Class>
Organic acids & Esters

>  <Occurrence>
Primula sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89763

>  <SMILES>
O=C(C1=CC(OC)=CC=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2)OC

$$$$
C30H26O12
  cdxl220010282517572D

 42 47  0  0  1  0  0  0  0  0999 V2000
    1.7916    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    1.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    3.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    2.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -3.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -2.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  6        0
 15 17  1  0        0
 14 18  1  0        0
  3 19  1  0        0
  8 20  1  1        0
 21 22  2  0        0
 22 23  1  0        0
 23 26  2  0        0
 25 24  2  0        0
 24 21  1  0        0
 25 26  1  0        0
 25 30  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 31  1  0        0
 29 31  1  6        0
 35 37  1  0        0
 34 38  1  0        0
 21 39  1  0        0
 28 40  1  6        0
 27  4  1  1        0
  1 41  1  0        0
 23 42  1  0        0
M  END
>  <Reference Substance (en)>
Procyanidin B1

>  <Product number>
89764

>  <CAS number>
20315-25-7

>  <Molecular formula>
C30H26O12

>  <Molecular weight>
578.53

>  <Synonyms>
(-)-Epicatechin (4beta-8)-(+)-catechin; Proanthocyanidin B1

>  <Class>
Tannins

>  <Occurrence>
Cinnamomum sp.
Crataegus sp.
Croton sp.
Fragaria sp.
Juniperus sp.
Malus sp.
Salix sp.
Sarcopoterium sp.
Theobroma sp.
Vaccinium sp.
Vitis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89764

>  <SMILES>
OC1=CC([C@@H]2[C@@H](O)CC3=C(O)C=C(O)C([C@H]4C5=C(O)C=C(O)C=C5O[C@H](C6=CC=C(O)C(O)=C6)[C@@H]4O)=C3O2)=CC=C1O

$$$$
C11H18KNO10S2
  cdxl220010282517572D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -0.5927    1.0372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.0531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    1.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.4693    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4410   -0.0369    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 21 22  2  0        0
 21 23  2  0        0
 21 24  1  0        0
  9 21  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  3  5  1  0        0
  5  6  1  6        0
  5  7  1  0        0
  7  8  2  0        0
  4  9  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  6        0
 12 17  1  6        0
 11 18  1  1        0
 13 19  1  1        0
 16 20  1  0        0
 10  1  1  6        0
M  CHG  2  24  -1  25   1
M  END
>  <Reference Substance (en)>
Progoitrin potassium salt

>  <Product number>
89765

>  <CAS number>
21087-77-4

>  <Molecular formula>
C11H18NO10S2K

>  <Molecular weight>
427.49

>  <Synonyms>
Glucorapiferin potassium salt; 2(R)-Hydroxy 3-butenylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Camelina sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89765

>  <SMILES>
O[C@@H](C=C)C/C(S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=N\OS(=O)([O-])=O.[K+]

$$$$
C7H6O4
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.0700    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0        0
  9 11  1  0        0
  5  9  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  3  7  1  0        0
  2  8  1  0        0
M  END
>  <Reference Substance (en)>
Protocatechuic acid

>  <Product number>
89766

>  <CAS number>
99-50-3

>  <Molecular formula>
C7H6O4

>  <Molecular weight>
154.12

>  <Synonyms>
3,4-Dihydroxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Achyrocline sp.
Alchornea sp.
Allium sp.
Anacardium sp.
Arctostaphylos sp.
Calendula sp.
Calluna sp.
Carum sp.
Casuarina sp.
Centaurium sp.
Cicuta sp.
Cinnamomum sp.
Coccinia sp.
Consolida sp.
Curcuma
 sp.
Cyamopsis sp.
Cinnamomum sp.
Ephedra sp.
Fagopyrum sp.
Fallopia sp.
Foeniculum sp.
Fraxinus sp.
Ginkgo sp.
Globularia sp.
Helichrysum sp.
Heterotheca sp.
Humulus sp.
Illicium sp.
Iris sp.
Lavandu
la sp.
Melilotus sp.
Melissa sp.
Musa sp.
Olea sp.
Ononis sp.
Origanum sp.
Persicaria sp.
Phyllanthus sp.
Pimpinella sp.
Pinellia sp.
Piper sp.
Potentilla sp.
Punica sp.
Rosmarinus sp.
Satureja sp.
Sc
rophularia sp.
Sesamum sp.
Spigelia sp.
Syzygium sp.
Tanacetum sp.
Thymus sp.
Tilia sp.
Vaccinium sp.
Verbascum sp.
Viola sp.
Viscum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89766

>  <SMILES>
OC1=CC(C(O)=O)=CC=C1O

$$$$
C30H52O3
  cdxl220010282517572D

 37 40  0  0  1  0  0  0  0  0999 V2000
   -3.7198   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    1.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    2.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 26 32  1  0        0
 31 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 35 37  1  0        0
M  END
>  <Reference Substance (en)>
Protopanaxadiol

>  <Product number>
89767

>  <CAS number>
30636-90-9

>  <Molecular formula>
C30H52O3

>  <Molecular weight>
460.74

>  <Synonyms>
APPD; 20-Epiprotopanaxadiol

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89767

>  <SMILES>
C[C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])C(CCC=C(C)C)(C)O)C

$$$$
C30H52O4
  cdxl220010282517572D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -3.7207   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    2.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -2.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 25 26  1  0        0
 11 27  1  1        0
 13 28  1  1        0
 25 29  1  6        0
 26 30  1  1        0
 26 31  1  0        0
 26 32  1  0        0
 31 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 35 37  1  0        0
  7 38  1  6        0
M  END
>  <Reference Substance (en)>
Protopanaxatriol

>  <Product number>
89768

>  <CAS number>
34080-08-5

>  <Molecular formula>
C30H52O4

>  <Molecular weight>
476.74

>  <Synonyms>
APPT

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89768

>  <SMILES>
C[C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]4([H])[C@]2(CC[C@]4([H])C(CCC=C(C)C)(C)O)C

$$$$
C42H72O14
  cdxl220010282517572D

 62 68  0  0  1  0  0  0  0  0999 V2000
   -1.6174    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    2.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -0.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.3636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    2.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    2.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -2.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -4.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -2.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -2.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -3.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -3.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -3.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -1.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -5.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    3.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    3.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    4.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    5.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 10 15  1  1        0
  2 16  1  1        0
  3 17  1  0        0
  3 18  1  0        0
 14 19  1  6        0
  9 20  1  6        0
  6 21  1  6        0
  5 22  1  1        0
 14 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 13  1  0        0
 11 26  1  1        0
 13 27  1  1        0
 25 28  1  6        0
  7 29  1  6        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 30  1  0        0
 34 36  1  6        0
 32 37  1  6        0
 31 38  1  1        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 43  1  0        0
 43 44  1  0        0
 44 39  1  0        0
 42 45  1  6        0
 30 46  1  1        0
 33 47  1  1        0
 39 48  1  1        0
 40 49  1  1        0
 41 50  1  1        0
 43 51  1  1        0
 36 52  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 53  1  0        0
 55 58  1  6        0
 58 59  1  0        0
 58 60  1  0        0
 58 61  1  0        0
 53 62  1  1        0
 25 53  1  0        0
M  END
>  <Reference Substance (en)>
Pseudoginsenoside F11

>  <Product number>
89769

>  <CAS number>
69884-00-0

>  <Molecular formula>
C42H72O14

>  <Molecular weight>
801.03

>  <Synonyms>
Ginsenoside A1

>  <Class>
Isoprenoids

>  <Occurrence>
Panax sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89769

>  <SMILES>
C[C@@]12C[C@H](O[C@@]3([H])[C@H](O[C@@]4([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]1([H])C[C@@H](O)[C@@]6([H])[C@]2(CC[C@@]6([C@@]
7(C)O[C@@H](C(O)(C)C)CC7)[H])C

$$$$
C11H6O3
  cdxl220010282517572D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -1.7008    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 11  2  0        0
 10  8  2  0        0
  8  5  1  0        0
 10 11  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13  9  1  0        0
  1 14  2  0        0
M  END
>  <Reference Substance (en)>
Psoralen

>  <Product number>
89770

>  <CAS number>
66-97-7

>  <Molecular formula>
C11H6O3

>  <Molecular weight>
186.17

>  <Synonyms>
Ficusin; 6,7-Furanocoumarin; Furocoumarin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Dictamnus sp.
Ficus sp.
Foeniculum sp.
Heracleum sp.
Levisticum sp.
Pastinaca sp.
Petroselinum sp.
Psoralea sp.
Ruta sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89770

>  <SMILES>
O=C1C=CC(C=C2C(OC=C2)=C3)=C3O1

$$$$
C14H8O5
  cdxl220010282517572D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.5021    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  8 15  2  0        0
  7 16  2  0        0
 14 17  1  0        0
 13 18  1  0        0
 11 19  1  0        0
M  END
>  <Reference Substance (en)>
Purpurin

>  <Product number>
89771

>  <CAS number>
81-54-9

>  <Molecular formula>
C14H8O5

>  <Molecular weight>
256.21

>  <Synonyms>
Hydroxylizaric acid; 1,2,4-Trihydroxy 9,10-anthraquinone; Verantin

>  <Class>
Quinones

>  <Occurrence>
Rubia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89771

>  <SMILES>
O=C(C1=C2C(O)=CC(O)=C1O)C3=CC=CC=C3C2=O

$$$$
C6H6O3
  cdxl220010282517572D

  9  9  0  0  0  0  0  0  0  0999 V2000
   -1.0720    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  6  7  1  0        0
  5  8  1  0        0
  4  9  1  0        0
M  END
>  <Reference Substance (en)>
Pyrogallol

>  <Product number>
89772

>  <CAS number>
87-66-1

>  <Molecular formula>
C6H6O3

>  <Molecular weight>
126.11

>  <Synonyms>
2,3-Dihydroxyphenol; Pyrogallic acid; 1,2,3-Trihydroxybenzene

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Asplenium sp.
Betula sp.
Gelsemium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89772

>  <SMILES>
OC1=C(O)C(O)=CC=C1

$$$$
C24H32O4
  cdxl220010282517572D

 31 36  0  0  1  0  0  0  0  0999 V2000
    1.0938   -0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952   -2.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  1  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  1  0        0
  7 11  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 12  1  0        0
 11 12  1  0        0
 11 14  1  0        0
 12  2  1  0        0
  1 13  1  0        0
 13 14  1  0        0
  4 15  1  1        0
  8 16  1  1        0
  7 17  1  1        0
 11 18  1  6        0
 12 19  1  1        0
  2 20  1  1        0
  1 21  1  1        0
  2 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  1  1  0        0
 24 25  1  1        0
 25 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  2  0        0
 28 31  2  0        0
 22 20  1  1        0
M  END
>  <Reference Substance (en)>
Resibufogenin

>  <Product number>
89774

>  <CAS number>
465-39-4

>  <Molecular formula>
C24H32O4

>  <Molecular weight>
384.52

>  <Synonyms>
Bufogenin; Recibufogenin

>  <Class>
Isoprenoids

>  <Occurrence>
Bufo sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89774

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]35O[C@@H]5C[C@@H]4C(C=C6)=COC6=O)([H])C1

$$$$
C18H25NO6
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.8728    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    0.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    1.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    1.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -1.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  0        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
 22 27  1  0        0
M  END
>  <Reference Substance (en)>
Retrorsine

>  <Product number>
89775

>  <CAS number>
480-54-6

>  <Molecular formula>
C18H25NO6

>  <Molecular weight>
351.40

>  <Synonyms>
beta-Longilobine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Crotalaria sp.
Senecio sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89775

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(CO)C2=O)=C\C)=O)[H]

$$$$
C21H24O9
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -1.0601   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 12 29  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  3 15  1  0        0
  1 16  1  0        0
 11 17  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 18  1  0        0
 22 24  1  6        0
 20 25  1  6        0
 19 26  1  1        0
 21 27  1  1        0
 24 28  1  0        0
 18 16  1  6        0
M  END
>  <Reference Substance (en)>
Rhaponticin

>  <Product number>
89776

>  <CAS number>
155-58-8

>  <Molecular formula>
C21H24O9

>  <Molecular weight>
420.42

>  <Synonyms>
Ponticin; Rhaponticoside; Rhapontin; trans-3,3',5-Trihydroxy 4'-methoxystilbene 3-beta-D-glucoside

>  <Class>
Phenylpropanes

>  <Occurrence>
Rheum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89776

>  <SMILES>
OC1=CC(/C=C/C2=CC(O)=C(C=C2)OC)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C1

$$$$
C48H78O17
  cdxl220010282517572D

 70 78  0  0  1  0  0  0  0  0999 V2000
   -0.3875   -2.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419   -1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -0.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -1.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -3.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -1.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -3.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -3.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -3.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -2.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -1.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -2.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    2.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    3.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  1  0        0
 12 13  2  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
 22 25  1  0        0
  6 26  1  1        0
 17 27  1  1        0
 18 28  1  1        0
 14 29  1  1        0
 19 30  1  1        0
 15 31  1  6        0
 10 32  1  6        0
  7 33  1  6        0
 29 30  1  0        0
 11 34  1  1        0
  3  1  1  1        0
  1 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 35  1  0        0
 39 41  1  1        0
 38 42  1  6        0
 37 43  1  1        0
 40 44  1  6        0
 35 45  1  6        0
  4 46  1  0        0
  4 47  1  0        0
 43 48  1  0        0
 49 48  1  6        0
 49 50  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 49  1  0        0
 42 55  1  0        0
 55 56  1  0        0
 56 57  1  0        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 55  1  0        0
 55 61  1  1        0
 59 62  1  1        0
 58 63  1  6        0
 57 64  1  1        0
 56 65  1  1        0
 53 66  1  6        0
 66 67  1  0        0
 52 68  1  1        0
 51 69  1  6        0
 50 70  1  1        0
M  END
>  <Reference Substance (en)>
Saikosaponin C

>  <Product number>
89780

>  <CAS number>
20736-08-7

>  <Molecular formula>
C48H78O17

>  <Molecular weight>
927.14

>  <Class>
Isoprenoids

>  <Occurrence>
Bupleurum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89780

>  <SMILES>
CC1(C)CC[C@]23[C@@H](O)C[C@@]4(C)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@]7([H])O[C@H](CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@@H](O[C@@]9([H])[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O9)[C@H](O)[C@H]
7O)CC[C@]6(C)[C@@]5([H])C=C[C@]4(OC3)[C@]2([H])C1

$$$$
C13H18O7
  cdxl220010282517572D

 20 21  0  0  1  0  0  0  0  0999 V2000
    1.0700    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -2.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -1.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    2.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  3  8  1  0        0
  8  9  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 12 16  1  1        0
 10 17  1  1        0
 11 18  1  6        0
 13 19  1  6        0
 17 20  1  0        0
 14  7  1  1        0
M  END
>  <Reference Substance (en)>
Salicin

>  <Product number>
89782

>  <CAS number>
138-52-3

>  <Molecular formula>
C13H18O7

>  <Molecular weight>
286.28

>  <Synonyms>
Salicoside; Salicyl alcohol glucoside; Saligenin beta-D-glucoside

>  <Class>
Alcohols & Phenols

>  <Occurrence>
Salix sp.
Viburnum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89782

>  <SMILES>
OCC1=CC=CC=C1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2

$$$$
C36H30O16
  cdxl220010282517572D

 52 56  0  0  1  0  0  0  0  0999 V2000
   -0.5706    2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -1.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -3.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -3.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    1.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    3.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    0.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    0.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  2  0        0
 47 49  1  0        0
 50 51  2  0        0
 50 52  1  0        0
 32 47  1  6        0
 19 50  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9  5  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 10  1  0        0
  8 10  1  6        0
  7 16  1  1        0
 16 17  2  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 26  2  0        0
 26 21  1  0        0
  3 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  1  0        0
 29 31  2  0        0
 30 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 36  1  0        0
 36 37  2  0        0
 37 38  1  0        0
 38 39  2  0        0
 39 34  1  0        0
 37 40  1  0        0
 38 41  1  0        0
 24 42  1  0        0
 23 43  1  0        0
 13 44  1  0        0
 12 45  1  0        0
  4 46  1  0        0
M  END
>  <Reference Substance (en)>
Salvianolic acid B

>  <Product number>
89783

>  <CAS number>
121521-90-2

>  <Molecular formula>
C36H30O16

>  <Molecular weight>
718.63

>  <Synonyms>
Danfensuan B; Dan Shen Suan B; Lithospermic acid B

>  <Class>
Phenylpropanes

>  <Occurrence>
Anchusa sp.
Heliotropium sp.
Lithospermum sp.
Lycopus sp.
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89783

>  <SMILES>
O=C(O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O)[C@H]2C3=C(/C=C/C(O[C@H](CC4=CC=C(O)C(O)=C4)C(O)=O)=O)C=CC(O)=C3O[C@@H]2C5=CC(O)=C(O)C=C5

$$$$
C27H30O15
  cdxl220010282517572D

 42 46  0  0  1  0  0  0  0  0999 V2000
   -1.4383   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    0.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    2.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    1.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    2.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    2.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    3.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    3.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -2.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -3.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
 21 17  1  6        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 32  1  0        0
 36 38  1  6        0
 34 39  1  6        0
 33 40  1  1        0
 35 41  1  1        0
 38 42  1  0        0
 32  2  1  6        0
M  END
>  <Reference Substance (en)>
Saponarin

>  <Product number>
89784

>  <CAS number>
20310-89-8

>  <Molecular formula>
C27H30O15

>  <Molecular weight>
594.53

>  <Synonyms>
7-O-Glucosylisovitexin; Isovitexin 7-glucoside; Petrocomoside; 4',5,7-Trihydroxyflavone 6-C-glucoside 7-O-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Gentiana sp.
Lemna sp.
Marsdenia sp.
Saponaria sp.
Viola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89784

>  <SMILES>
OC1=C(C(C=C(C2=CC=C(O)C=C2)O3)=O)C3=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5

$$$$
C24H32O6
  cdxl220010282517572D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.6369   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
 27 28  1  0        0
 29 30  1  0        0
  8 19  1  0        0
 11 21  1  0        0
 12 23  1  0        0
 13 25  1  0        0
 15 27  1  0        0
 16 29  1  0        0
 10  5  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  9  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 16  2  0        0
 15  8  2  0        0
  8  5  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 16  1  0        0
  2 17  1  0        0
  3 18  1  0        0
M  END
>  <Reference Substance (en)>
Schizandrin A

>  <Product number>
89785

>  <CAS number>
61281-38-7

>  <Molecular formula>
C24H32O6

>  <Molecular weight>
416.52

>  <Synonyms>
Deoxyschisandrin; Deoxyschizandrin; Schisandrin A; Wuweizisu A

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89785

>  <SMILES>
CC1CC(C=C2OC)=C(C(OC)=C2OC)C(C(OC)=C(C(OC)=C3)OC)=C3CC1C

$$$$
C23H28O6
  cdxl220010282517572D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.5642   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -1.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
  8 22  1  0        0
 11 24  1  0        0
 12 26  1  0        0
 13 28  1  0        0
 10  5  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  9  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 17  2  0        0
 18  8  2  0        0
  8  5  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
  3 16  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
M  END
>  <Reference Substance (en)>
Schizandrin B

>  <Product number>
89786

>  <CAS number>
61281-37-6

>  <Molecular formula>
C23H28O6

>  <Molecular weight>
400.47

>  <Synonyms>
?-Schisandrin; Schisandrin B; ?-Schizandrin; Wuweizisu B

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89786

>  <SMILES>
CC1CC(C=C2C(OCO2)=C3OC)=C3C(C(OC)=C(C(OC)=C4)OC)=C4CC1C

$$$$
C11H10O4
  cdxl220010282517572D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.0731    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0        0
 14 15  1  0        0
  1 12  1  0        0
  2 14  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  9 11  2  0        0
M  END
>  <Reference Substance (en)>
Scoparone

>  <Product number>
89787

>  <CAS number>
120-08-1

>  <Molecular formula>
C11H10O4

>  <Molecular weight>
206.20

>  <Synonyms>
Aesculetin dimethyl ether; 6,7-Dimethoxycoumarin; 6,7-Dimethylesculetin; Escoparone; Esculetin 6,7-dimethyl ether; O-Methylisoscopoletin; O-Methylscopoletin; Scopoletin methyl ether

>  <Class>
Phenylpropanes

>  <Occurrence>
Artemisia sp.
Fraxinus sp.
Menyanthes sp.
Olea sp.
Rosa sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89787

>  <SMILES>
O=C1C=CC2=CC(OC)=C(C=C2O1)OC

$$$$
C21H18O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -1.0829    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    0.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -1.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    2.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  2  0        0
 31 33  1  0        0
 26 31  1  6        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  2 18  1  0        0
  3 19  1  0        0
  7 20  2  0        0
 14 21  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 22  1  0        0
 24 28  1  6        0
 23 29  1  1        0
 25 30  1  1        0
 22 17  1  6        0
M  END
>  <Reference Substance (en)>
Scutellarin

>  <Product number>
89788

>  <CAS number>
27740-01-8

>  <Molecular formula>
C21H18O12

>  <Molecular weight>
462.37

>  <Synonyms>
Scutellarein 7-glucuronide; Scutellarin B; 4',5,6,7-Tetrahydroxyflavone 7-glucuronide

>  <Class>
Flavonoids

>  <Occurrence>
Betula sp.
Jacaranda sp.
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89788

>  <SMILES>
OC1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)C(O)=O)C=C3C(C(C=C(C4=CC=C(O)C=C4)O3)=O)=C1O

$$$$
C18H25NO5
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
    1.8737    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    2.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  1  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  2  1  0        0
  1  9  1  6        0
  5 10  1  6        0
  5 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 15  1  0        0
 18 20  2  0        0
 19 21  1  1        0
 19 22  1  6        0
 15 23  1  1        0
 13 24  2  0        0
 24 25  1  0        0
 12 26  2  0        0
  6 16  1  0        0
M  END
>  <Reference Substance (en)>
Senecionine

>  <Product number>
89789

>  <CAS number>
130-01-8

>  <Molecular formula>
C18H25NO5

>  <Molecular weight>
335.40

>  <Synonyms>
Aureine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Brachyglottis sp.
Caltha sp.
Crotalaria sp.
Emilia sp.
Gynura sp.
Petasites sp.
Senecio sp.
Tussilago sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89789

>  <SMILES>
[H][C@]1(C(CO2)=CC3)N3CC[C@]1(OC(/C(C[C@@H](C)[C@](O)(C)C2=O)=C\C)=O)[H]

$$$$
C20H18O6
  cdxl220010282517572D

 28 33  0  0  1  0  0  0  0  0999 V2000
    0.0892   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747    0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  6 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 20  2  0        0
 19 14  2  0        0
 14 11  1  0        0
  2 15  1  6        0
 15 16  2  0        0
 16 17  1  0        0
 17 25  2  0        0
 24 18  2  0        0
 18 15  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 19  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 24  1  0        0
M  END
>  <Reference Substance (en)>
Sesamin

>  <Product number>
89790

>  <CAS number>
607-80-7

>  <Molecular formula>
C20H18O6

>  <Molecular weight>
354.36

>  <Synonyms>
Fagarol

>  <Class>
Phenylpropanes

>  <Occurrence>
Anacyclus sp.
Artemisia sp.
Commiphora sp.
Daphne sp.
Dendranthema sp.
Drimys sp.
Eleutherococcus sp.
Ginkgo sp.
Magnolia sp.
Piper sp.
Sassafras sp.
Sesamum sp.
Tanacetum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89790

>  <SMILES>
[H][C@@]12[C@@H](C3=CC=C(OCO4)C4=C3)OC[C@]1([H])[C@@H](C5=CC=C(OCO6)C6=C5)OC2

$$$$
C16H16O5
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -3.2184    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 14 16  1  0        0
 11 17  1  6        0
 10 18  2  0        0
  7 19  2  0        0
  3 20  1  0        0
  4 21  1  0        0
M  END
>  <Reference Substance (en)>
Shikonin

>  <Product number>
89791

>  <CAS number>
517-89-5

>  <Molecular formula>
C16H16O5

>  <Molecular weight>
288.30

>  <Synonyms>
Isoarnebin 4; Shikonin S; Tokyo Violet

>  <Class>
Quinones

>  <Occurrence>
Alkanna sp.
Lithospermum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89791

>  <SMILES>
CC(C)=CC[C@@H](O)C1=CC(C2=C(O)C=CC(O)=C2C1=O)=O

$$$$
C17H24O3
  cdxl220010282517572D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.9269    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -0.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
  5  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 10 17  2  0        0
 16 18  1  0        0
M  END
>  <Reference Substance (en)>
6-Shogaol

>  <Product number>
89792

>  <CAS number>
555-66-8

>  <Molecular formula>
C17H24O3

>  <Molecular weight>
276.38

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89792

>  <SMILES>
OC1=CC=C(CCC(/C=C/CCCCC)=O)C=C1OC

$$$$
C14H18KNO10S2
  cdxl220010282517572D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -0.4484    1.0333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    1.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    1.0761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    1.4919    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3132   -0.1899    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 24 25  2  0        0
 24 26  2  0        0
 24 27  1  0        0
  5 24  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  2  4  2  0        0
  4  5  1  0        0
  3  6  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  9 12  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 13  1  0        0
 17 19  1  6        0
 15 20  1  6        0
 14 21  1  1        0
 16 22  1  1        0
 19 23  1  0        0
 13  1  1  6        0
M  CHG  2  27  -1  28   1
M  END
>  <Reference Substance (en)>
Sinalbin potassium salt

>  <Product number>
89793

>  <CAS number>
16411-05-5

>  <Molecular formula>
C14H18NO10S2K

>  <Molecular weight>
463.52

>  <Synonyms>
Glucosinalbin potassium salt; p-Hydroxybenzylglucosinolate potassium salt

>  <Class>
Glucosinolates

>  <Occurrence>
Brassica sp.
Caparis sp.
Crambe sp.
Lepidium sp.
Moringa sp.
Nasturtium sp.
Raphanus sp.
Sinapis sp.
Tropaeolum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89793

>  <SMILES>
OC(C=C1)=CC=C1C/C(S[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=N\OS(=O)([O-])=O.[K+]

$$$$
C19H24ClNO4
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -2.2620   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    2.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    1.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -1.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.0200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
 24 25  1  0        0
  1 22  1  0        0
 13 24  1  0        0
  1  2  2  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  2  0        0
  5  8  1  0        0
  6 10  1  0        0
  9  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
  2 15  1  0        0
  7 16  1  6        0
 16 17  1  0        0
 16 18  1  0        0
 10 19  1  6        0
 19 17  1  0        0
 12 20  2  0        0
  9 21  1  6        0
M  END
>  <Reference Substance (en)>
Sinomenine hydrochloride

>  <Product number>
89794

>  <CAS number>
6080-33-7

>  <Molecular formula>
C19H23NO4 × HCl

>  <Molecular weight>
365.86

>  <Synonyms>
Cucoline hydrochloride; Kukoline hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Sinomenium sp.
Stephania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89794

>  <SMILES>
OC1=C(C=CC2=C1[C@]3(CC(C(OC)=C4)=O)[C@@]4([H])[C@@H](N(C)CC3)C2)OC.Cl

$$$$
C21H20O10
  cdxl220010282517572D

 31 34  0  0  1  0  0  0  0  0999 V2000
   -3.9270    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  8 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
 14 20  1  0        0
 21 20  1  6        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 21  1  0        0
 25 27  1  6        0
 23 28  1  6        0
 22 29  1  1        0
 24 30  1  1        0
 27 31  1  0        0
M  END
>  <Reference Substance (en)>
Sophoricoside

>  <Product number>
89795

>  <CAS number>
152-95-4

>  <Molecular formula>
C21H20O10

>  <Molecular weight>
432.38

>  <Synonyms>
Genistein 4'-O-glucoside; 4',5,7-Trihydroxyisoflavone 4'-O-glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Sophora sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89795

>  <SMILES>
OC1=CC(O)=C(C(C(C2=CC=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2)=CO4)=O)C4=C1

$$$$
C30H50O4
  cdxl220010282517572D

 37 41  0  0  1  0  0  0  0  0999 V2000
   -3.6015   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -2.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -3.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
  6 24  1  1        0
 15 25  1  6        0
 10 26  1  6        0
  7 27  1  6        0
 11 28  1  1        0
  3  1  1  1        0
 18 29  1  1        0
 19 30  1  1        0
 20 31  1  1        0
 21 32  1  1        0
  4 33  1  0        0
  4 34  1  6        0
 33 35  1  0        0
 22 36  1  0        0
 22 37  1  0        0
M  END
>  <Reference Substance (en)>
Soyasapogenol A

>  <Product number>
89796

>  <CAS number>
508-01-0

>  <Molecular formula>
C30H50O4

>  <Molecular weight>
474.73

>  <Synonyms>
Soyasapogenin A

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89796

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)[C@@H](O)[C@H]5O)([H])[C@@]1(C)CO

$$$$
C30H50O3
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
   -3.5822   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -2.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -3.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  2  5  1  0        0
  3  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  1  0        0
  6 10  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 11  1  0        0
 10 11  1  0        0
 10 13  1  0        0
 11 15  1  0        0
 14 12  2  0        0
 12 13  1  0        0
 14 15  1  0        0
 14 18  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 19  1  0        0
 18 19  1  0        0
 18 23  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
  6 24  1  1        0
 15 25  1  6        0
 10 26  1  6        0
  7 27  1  6        0
 11 28  1  1        0
  3  1  1  1        0
 18 29  1  1        0
 19 30  1  1        0
 20 31  1  1        0
  4 32  1  0        0
  4 33  1  6        0
 32 34  1  0        0
 22 35  1  0        0
 22 36  1  0        0
M  END
>  <Reference Substance (en)>
Soyasapogenol B

>  <Product number>
89797

>  <CAS number>
595-15-3

>  <Molecular formula>
C30H50O3

>  <Molecular weight>
458.73

>  <Synonyms>
Soyasapogenin B; Soyasapogenol I

>  <Class>
Isoprenoids

>  <Occurrence>
Glycine sp.
Melilotus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89797

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])CC(C)(C)C[C@H]5O)([H])[C@@]1(C)CO

$$$$
C21H20O12
  cdxl220010282517572D

 33 36  0  0  1  0  0  0  0  0999 V2000
   -3.9295   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -1.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -0.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  7  2  0        0
  6  4  2  0        0
  4  1  1  0        0
  1  5  1  0        0
  6  7  1  0        0
  6 11  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 12  1  0        0
 10 12  1  0        0
  8 18  2  0        0
  9 19  1  0        0
 15 20  1  0        0
 14 21  1  0        0
  3 22  1  0        0
 23 20  1  1        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 23  1  0        0
 25 29  1  1        0
 27 30  1  1        0
 28 31  1  6        0
 26 32  1  6        0
 29 33  1  0        0
M  END
>  <Reference Substance (en)>
Spiraeoside

>  <Product number>
89798

>  <CAS number>
20229-56-5

>  <Molecular formula>
C21H20O12

>  <Molecular weight>
464.38

>  <Synonyms>
3,3',4',5,7-Pentahydroxyflavone 4'-glucoside; Quercetin 4'-glucoside; Spiraein

>  <Class>
Flavonoids

>  <Occurrence>
Acacia sp.
Allium sp.
Crataegus sp.
Cytisus sp.
Filipendula sp.
Geranium sp.
Hamamelis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89798

>  <SMILES>
OC1=CC(O)=C(C(C(O)=C(C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)O4)=O)C4=C1

$$$$
C7H14ClNO2
  cdxl220010282517572D

 11 10  0  0  1  0  0  0  0  0999 V2000
   -1.1132   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.3417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3657   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    0.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
  3  8  1  6        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  4  6  1  0        0
  4  7  1  0        0
M  CHG  2   4   1  11  -1
M  END
>  <Reference Substance (en)>
Stachydrine chloride

>  <Product number>
89799

>  <CAS number>
4136-37-2

>  <Molecular formula>
C7H14NO2Cl

>  <Molecular weight>
179.65

>  <Synonyms>
Cadabine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Achillea sp.
Asphodelus sp.
Ballota sp.
Dendranthema sp.
Lamium sp.
Leonurus sp.
Marrubium sp.
Tanacetum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89799

>  <SMILES>
C[N+]1(C)[C@@H](CCC1)C(O)=O.[Cl-]

$$$$
C38H60O18
  cdxl220010282517572D

 60 66  0  0  1  0  0  0  0  0999 V2000
   -1.5619   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -2.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    2.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    4.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238    2.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -3.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -3.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -3.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -4.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238   -3.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238   -1.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  1  0        0
 12 15  1  0        0
  9 16  1  1        0
 16 15  1  0        0
 15 17  2  0        0
  3 18  1  0        0
  3 19  1  1        0
  4 20  1  1        0
 10 21  1  1        0
  5 22  1  6        0
 12 23  1  6        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 24  1  0        0
 23 26  1  0        0
 25 30  1  6        0
 30 31  1  0        0
 31 32  1  0        0
 32 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 31  1  0        0
 33 37  1  1        0
 37 38  1  0        0
 34 39  1  6        0
 35 40  1  1        0
 36 41  1  6        0
 31 42  1  6        0
 24 43  1  1        0
 29 44  1  6        0
 28 45  1  1        0
 45 46  1  0        0
 26 47  1  6        0
 18 48  2  0        0
 18 49  1  0        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 50  1  0        0
 53 49  1  1        0
 52 56  1  6        0
 51 57  1  1        0
 50 58  1  6        0
 55 59  1  1        0
 59 60  1  0        0
M  END
>  <Reference Substance (en)>
Stevioside

>  <Product number>
89800

>  <CAS number>
57817-89-7

>  <Molecular formula>
C38H60O18

>  <Molecular weight>
804.89

>  <Synonyms>
Steviosin

>  <Class>
Isoprenoids

>  <Occurrence>
Stevia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89800

>  <SMILES>
C=C1[C@@]2(O[C@@]3([H])[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C[C@]5(C1)CC[C@]6([H])[C@@](C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)=O)(C)CCC[C@@]6(C)[C
@]5([H])CC2

$$$$
C21H22N2O2
  cdxl220010282517572D

 30 36  0  0  1  0  0  0  0  0999 V2000
    0.7512    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    2.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -0.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -1.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    0.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -2.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  3  1  1  0        0
  7  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6 17  1  0        0
  3  7  1  0        0
  7 18  1  0        0
  9  8  1  0        0
  8  1  1  0        0
 18  9  1  0        0
  5 10  2  0        0
  7 11  1  1        0
 18 12  1  6        0
  9 13  1  6        0
  1 14  1  6        0
 17 15  1  6        0
  2 16  1  1        0
 17 18  1  0        0
 17 19  1  0        0
 19 21  1  0        0
 20 22  2  0        0
 21 22  1  0        0
  9 20  1  0        0
 20 16  1  0        0
  3 23  1  0        0
 23 24  2  0        0
 24  4  1  0        0
 23 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 24  1  0        0
  2 29  1  0        0
 29 30  1  0        0
  3 30  1  1        0
M  END
>  <Reference Substance (en)>
Strychnine

>  <Product number>
89801

>  <CAS number>
57-24-9

>  <Molecular formula>
C21H22N2O2

>  <Molecular weight>
334.42

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Strychnos sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89801

>  <SMILES>
O=C1N2[C@]3([H])[C@]4(C5=C2C=CC=C5)[C@@](C[C@@]([H])6[C@]37[H])([H])N(CC4)CC6=CCO[C@@]7([H])C1

$$$$
C16H22O9
  cdxl220010282517572D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -3.2088    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  2  0        0
  5 12  1  6        0
 10 13  1  1        0
 13 14  2  0        0
  9 15  1  6        0
 15 16  1  0        0
 16 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 16  1  0        0
 16 22  1  1        0
 17 23  1  1        0
 19 24  1  1        0
 18 25  1  6        0
 20 26  1  6        0
 26 27  1  0        0
M  END
>  <Reference Substance (en)>
Sweroside

>  <Product number>
89802

>  <CAS number>
14215-86-2

>  <Molecular formula>
C16H22O9

>  <Molecular weight>
358.35

>  <Class>
Isoprenoids

>  <Occurrence>
Centaurium sp.
Cornus sp.
Gentiana sp.
Mentzelia sp.
Menyanthes sp.
Swertia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89802

>  <SMILES>
O=C1OCC[C@]2([H])C1=CO[C@@H](O[C@@]3([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H]2C=C

$$$$
C20H20O7
  cdxl220010282517572D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.4127   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -2.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    1.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0        0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 14 18  1  0        0
  2 20  1  0        0
  3 22  1  0        0
  1 24  1  0        0
  4 26  1  0        0
  1  6  2  0        0
  5  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
M  END
>  <Reference Substance (en)>
Tangeretin

>  <Product number>
89803

>  <CAS number>
481-53-8

>  <Molecular formula>
C20H20O7

>  <Molecular weight>
372.38

>  <Synonyms>
4',5,6,7,8-Pentamethoxyflavone; Ponkanetin

>  <Class>
Flavonoids

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89803

>  <SMILES>
O=C1C2=C(C(OC)=C(C(OC)=C2OC(C3=CC=C(C=C3)OC)=C1)OC)OC

$$$$
C18H12O3
  cdxl220010282517572D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.3587    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -1.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    1.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152    1.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  2  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9  5  1  0        0
  9 10  2  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 17 18  1  0        0
 11 19  2  0        0
 12 20  2  0        0
  3 21  1  0        0
M  END
>  <Reference Substance (en)>
Tanshinone I

>  <Product number>
89804

>  <CAS number>
568-73-0

>  <Molecular formula>
C18H12O3

>  <Molecular weight>
276.29

>  <Synonyms>
Tanshinone A

>  <Class>
Quinones

>  <Occurrence>
Salvia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89804

>  <SMILES>
CC1=COC(C2=C(C3=O)C4=C(C=C2)C(C)=CC=C4)=C1C3=O

$$$$
C47H51NO14
  cdxl220010282517572D

 64 70  0  0  1  0  0  0  0  0999 V2000
   -0.9055    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    2.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    0.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -1.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    0.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    2.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    3.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    3.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4396    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  3  2  0        0
  2  4  1  0        0
  2  5  1  1        0
  4  6  1  0        0
  4  7  1  6        0
  1  8  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 22  1  0        0
 21 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
 13 16  1  0        0
 14 18  1  0        0
 17 15  2  0        0
 15 16  1  0        0
 17 18  1  0        0
 17 20  1  0        0
  9 19  1  0        0
 19 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 21  1  0        0
 14 25  1  0        0
 25 10  1  0        0
 25 26  1  6        0
 14 27  1  1        0
 26 28  1  0        0
 28 29  1  0        0
 28 30  2  0        0
 29 31  2  0        0
 31 32  1  0        0
 32 33  2  0        0
 33 34  1  0        0
 34 35  2  0        0
 35 29  1  0        0
 10 36  1  6        0
 22 37  1  6        0
 37 38  1  0        0
 38 39  1  0        0
 38 40  2  0        0
 21 41  1  6        0
 12 42  1  1        0
  9 43  1  1        0
 18 44  1  0        0
 18 45  1  0        0
 19 46  2  0        0
 20 47  1  1        0
 47 48  1  0        0
 15 49  1  0        0
 48 50  2  0        0
 48 51  1  0        0
 16  8  1  6        0
  7 52  2  0        0
 52 53  1  0        0
 53 54  2  0        0
 54 55  1  0        0
 55 56  2  0        0
 56  7  1  0        0
  6 57  1  0        0
 57 58  1  0        0
 57 59  2  0        0
 58 60  2  0        0
 60 61  1  0        0
 61 62  2  0        0
 62 63  1  0        0
 63 64  2  0        0
 64 58  1  0        0
M  END
>  <Reference Substance (en)>
Taxol

>  <Product number>
89806

>  <CAS number>
33069-62-4

>  <Molecular formula>
C47H51NO14

>  <Molecular weight>
853.92

>  <Synonyms>
Paclitaxel; Taxol A; Yewtaxan

>  <Class>
Isoprenoids

>  <Occurrence>
Taxus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89806

>  <SMILES>
O=C(O[C@H]1C[C@]([C@H]2OC(C3=CC=CC=C3)=O)(O)C(C)(C)C([C@@H](OC(C)=O)C([C@@]4(C)[C@@]2([H])[C@@](CO5)(OC(C)=O)[C@@]5([H])C[C@@H]4O)=O)=C1C)[C@H](O)[C@H](C6=CC=CC=C6)NC(C7=CC=CC=C7)=O

$$$$
C21H25NO4
  cdxl220010282517572D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.5057   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -1.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -1.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    2.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
 21 22  1  0        0
 23 24  1  0        0
 25 26  1  0        0
  3 19  1  0        0
  2 21  1  0        0
 17 23  1  0        0
 16 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  8  1  0        0
  6  7  1  0        0
  7 10  1  0        0
  9  8  1  0        0
  9 10  1  0        0
  9 13  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 14  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
M  END
>  <Reference Substance (en)>
Tetrahydropalmatine

>  <Product number>
89807

>  <CAS number>
2934-97-6

>  <Molecular formula>
C21H25NO4

>  <Molecular weight>
355.44

>  <Synonyms>
Corydalis B; 2,3,9,10-Tetramethoxyberbine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Corydalis sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89807

>  <SMILES>
COC1=C(CN(CCC(C=C2OC)=C3C=C2OC)C3C4)C4=CC=C1OC

$$$$
C7H8N4O2
  cdxl220010282517572D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.9890   -0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  3  7  1  0        0
  2  8  2  0        0
  4  9  2  0        0
  6 10  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12  5  1  0        0
 12 13  1  0        0
M  END
>  <Reference Substance (en)>
Theobromine

>  <Product number>
89808

>  <CAS number>
83-67-0

>  <Molecular formula>
C7H8N4O2

>  <Molecular weight>
180.17

>  <Synonyms>
3,7-Dimethylxanthine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Camellia sp.
Cola sp.
Ilex sp.
Paullinia sp.
Theobroma sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89808

>  <SMILES>
CN1C(NC(C2=C1N=CN2C)=O)=O

$$$$
C30H26O13
  cdxl220010282517572D

 43 47  0  0  1  0  0  0  0  0999 V2000
   -4.6800    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    1.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -0.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -0.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -2.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -2.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  1 17  1  0        0
  3 18  1  0        0
  7 19  2  0        0
  8 20  1  0        0
 14 21  1  0        0
 22 23  1  0        0
 22 27  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 26 28  1  6        0
 28 29  1  0        0
 29 30  1  0        0
 30 31  1  0        0
 31 32  2  0        0
 32 33  1  0        0
 33 34  2  0        0
 34 35  1  0        0
 35 36  2  0        0
 36 37  1  0        0
 37 38  2  0        0
 38 33  1  0        0
 36 39  1  0        0
 25 40  1  1        0
 24 41  1  6        0
 23 42  1  1        0
 30 43  2  0        0
 22 20  1  6        0
M  END
>  <Reference Substance (en)>
Tiliroside

>  <Product number>
89809

>  <CAS number>
20316-62-5

>  <Molecular formula>
C30H26O13

>  <Molecular weight>
594.53

>  <Synonyms>
Astragalin 6"-trans-p-coumarate; Kaempferol 3-(6''-trans-p-coumaroyl)glucoside; Potengriffioside A; 3,4',5,7-Tetrahydroxyflavone 3-(6''-trans-p-coumaroyl)glucoside

>  <Class>
Flavonoids

>  <Occurrence>
Castanea sp.
Daphne sp.
Lamium sp.
Platanus sp.
Quercus sp.
Rosa sp.
Tilia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89809

>  <SMILES>
OC1=CC(O)=C(C(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3=CC=C(O)C=C3)=O)O2)=C(C4=CC=C(O)C=C4)O5)=O)C5=C1

$$$$
C33H52O8
  cdxl220010282517572D

 47 53  0  0  1  0  0  0  0  0999 V2000
    3.5306    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    2.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -1.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    0.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    0.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550    1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -2.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1        0
  1  6  1  0        0
  2  3  1  6        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24  2  1  0        0
  2 25  1  0        0
 25 22  1  0        0
  8 26  1  1        0
 15 27  1  6        0
 16 28  1  1        0
 19 29  1  1        0
 20 30  1  6        0
 22 31  1  6        0
 23 32  1  6        0
 25 33  1  6        0
  5 34  1  1        0
 11 35  1  1        0
 26 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 39 42  1  6        0
 38 43  1  1        0
 43 44  1  0        0
 36 45  1  6        0
 40 46  1  1        0
 41 47  1  6        0
M  END
>  <Reference Substance (en)>
Trillin

>  <Product number>
89810

>  <CAS number>
14144-06-0

>  <Molecular formula>
C33H52O8

>  <Molecular weight>
576.77

>  <Synonyms>
Alliumoside A; Collettiside I; Diosgenin beta-D-glucoside; Funkioside A; Lilioglycoside A; Melongoside B; Polygonatoside A; Polyphyllin A; Prosapogenin D'3

>  <Class>
Isoprenoids

>  <Occurrence>
Paris sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89810

>  <SMILES>
[H][C@@]12[C@@]3(C)CC[C@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC3=CC[C@@]1([H])[C@@](C[C@@](O5)([H])[C@]6([H])[C@H](C)[C@]75CC[C@@H](C)CO7)([H])[C@]6(C)CC2

$$$$
C20H24O6
  cdxl220010282517572D

 27 33  0  0  1  0  0  0  0  0999 V2000
   -1.8061    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    0.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 17 18  2  0        0
 10 19  1  1        0
  6 20  1  6        0
  7 20  1  6        0
  9 21  1  6        0
  5 22  1  6        0
  4 22  1  6        0
  3 23  1  6        0
  2 24  1  1        0
  1 24  1  1        0
  2 25  1  0        0
 25 26  1  0        0
 25 27  1  0        0
M  END
>  <Reference Substance (en)>
Triptolide

>  <Product number>
89811

>  <CAS number>
38748-32-2

>  <Molecular formula>
C20H24O6

>  <Molecular weight>
360.41

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89811

>  <SMILES>
O=C1OCC2=C1CC[C@]3(C)[C@]4(O5)[C@@H]5[C@H]6[C@@](O6)(C(C)C)[C@@H](O)[C@]4(O7)[C@@H]7C[C@]32[H]

$$$$
C20H22O6
  cdxl220010282517572D

 27 33  0  0  1  0  0  0  0  0999 V2000
   -1.8061    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    0.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 17 18  2  0        0
 10 19  1  1        0
  6 20  1  6        0
  7 20  1  6        0
  9 21  1  6        0
  5 22  1  6        0
  4 22  1  6        0
  2 23  1  1        0
  1 23  1  1        0
  2 24  1  0        0
 24 25  1  0        0
  3 26  2  0        0
 24 27  1  0        0
M  END
>  <Reference Substance (en)>
Triptonide

>  <Product number>
89812

>  <CAS number>
38647-11-9

>  <Molecular formula>
C20H22O6

>  <Molecular weight>
358.39

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89812

>  <SMILES>
O=C1OCC2=C1CC[C@]3(C)[C@]4(O5)[C@@H]5[C@H]6[C@@](O6)(C(C)C)C([C@]4(O7)[C@@H]7C[C@]32[H])=O

$$$$
C20H24O3
  cdxl220010282517572D

 24 27  0  0  1  0  0  0  0  0999 V2000
   -1.7082   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    2.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    0.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -2.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 13  1  0        0
 17 18  2  0        0
 10 19  1  1        0
  9 20  1  6        0
  3 21  1  0        0
  2 22  1  0        0
 22 23  1  0        0
 22 24  1  0        0
M  END
>  <Reference Substance (en)>
Triptophenolide

>  <Product number>
89813

>  <CAS number>
74285-86-2

>  <Molecular formula>
C20H24O3

>  <Molecular weight>
312.41

>  <Synonyms>
Hypolide

>  <Class>
Isoprenoids

>  <Occurrence>
Tripterygium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89813

>  <SMILES>
O=C1OCC2=C1CC[C@]3(C)C4=CC=C(C(C)C)C(O)=C4CC[C@]32[H]

$$$$
C21H24N2O4
  cdxl220010282517572D

 30 34  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
 15 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  6        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  6        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  1        0
 23 24  2  0        0
 20 25  1  0        0
 25 26  2  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 21  1  0        0
M  END
>  <Reference Substance (en)>
Uncarine C

>  <Product number>
89814

>  <CAS number>
5629-60-7

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Pteropodine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89814

>  <SMILES>
[H][C@]12N(CC[C@@]23C(C=CC=C4)=C4NC3=O)C[C@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C21H24N2O4
  cdxl220010282517572D

 31 35  0  0  1  0  0  0  0  0999 V2000
    0.7326    1.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0        0
 15 30  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
  2 11  1  6        0
  6 12  1  6        0
  5 13  1  6        0
 10 14  1  6        0
  7 15  1  0        0
 15 16  2  0        0
  1 17  1  0        0
 17 18  1  0        0
 18 19  1  0        0
 19  2  1  0        0
 19 20  1  1        0
 20 21  2  0        0
 21 22  1  0        0
 22 23  1  0        0
 19 23  1  6        0
 23 24  2  0        0
 22 25  1  0        0
 20 26  1  0        0
 26 27  2  0        0
 27 28  1  0        0
 28 29  2  0        0
 29 21  1  0        0
M  END
>  <Reference Substance (en)>
Uncarine E

>  <Product number>
89816

>  <CAS number>
5171-37-9

>  <Molecular formula>
C21H24N2O4

>  <Molecular weight>
368.43

>  <Synonyms>
Isopteropodine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Uncaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89816

>  <SMILES>
[H][C@]12N(CC[C@]23C(C=CC=C4)=C4NC3=O)C[C@]5([H])[C@](C(C(OC)=O)=CO[C@H]5C)([H])C1

$$$$
C18H16O7
  cdxl220010282517572D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -2.1614   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    1.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  6  9  1  0        0
  8  7  1  0        0
  7  5  1  0        0
  8  9  1  0        0
  8 13  2  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 12 14  2  0        0
 11 15  1  0        0
 15 16  1  0        0
 15 17  2  0        0
  3 18  1  0        0
  2 19  1  0        0
  1 20  1  0        0
  4 21  1  0        0
 21 22  2  0        0
 21 23  1  0        0
  9 24  1  1        0
 10 25  2  0        0
M  END
>  <Reference Substance (en)>
(+)-Usnic acid

>  <Product number>
89818

>  <CAS number>
7562-61-0

>  <Molecular formula>
C18H16O7

>  <Molecular weight>
344.32

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Cetraria sp.
Cladonia sp.
Usnea sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89818

>  <SMILES>
O=C1C(C(C)=O)C([C@]2(C)C3=C(O)C(C)=C(O)C(C(C)=O)=C3OC2=C1)=O

$$$$
C8H8O4
  cdxl220010282517572D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0527    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0        0
  8 10  1  0        0
 11 12  1  0        0
  5  8  1  0        0
  3 11  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  2  7  1  0        0
M  END
>  <Reference Substance (en)>
Vanillic acid

>  <Product number>
89819

>  <CAS number>
121-34-6

>  <Molecular formula>
C8H8O4

>  <Molecular weight>
168.15

>  <Synonyms>
4-Hydroxy 3-methoxybenzoic acid

>  <Class>
Organic acids & Esters

>  <Occurrence>
Agrimonia sp.
Angelica sp.
Betula sp.
Calluna sp.
Capsella sp.
Carum sp.
Catalpa sp.
Ceanothus sp.
Centaurium sp.
Chamomilla sp.
Cinnamomum sp.
Coccinia sp.
Cocos sp.
Consolida sp.
Curcuma sp.
Cyamops
is sp.
Elaeis sp.
Ephedra sp.
Erica sp.
Exostema sp.
Fagus sp.
Ferula sp.
Foeniculum sp.
Fraxinus sp.
Ginkgo sp.
Globularia sp.
Grindelia sp.
Hintonia sp.
Humulus sp.
Illicium sp.
Iris sp.
Justicia sp
.
Lamium sp.
Larix sp.
Laurus sp.
Lavandula sp.
Lycium sp.
Lycopodium sp.
Lycopus sp.
Maytenus sp.
Melilotus sp.
Melissa sp.
Olea sp.
Origanum sp.
Panax sp.
Papaver sp.
Picrorhiza sp.
Pimpinella sp.
P
inellia sp.
Piper sp.
Potentilla sp.
Pterocarpus sp.
Rosmarinus sp.
Sanguisorba sp.
Satureja sp.
Scrophularia sp.
Secale sp.
Sesamum sp.
Sinapis sp.
Spigelia sp.
Syzygium sp.
Tabebuia sp.
Thymus sp.
V
erbascum sp.
Veronica sp.
Viola sp.
Viscum sp.
Zanthoxylum sp.
Zingiber sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89819

>  <SMILES>
OC(C(OC)=C1)=CC=C1C(O)=O

$$$$
C17H27NO3
  cdxl220010282517572D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.2826    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000   -0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  3 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
  9 18  2  0        0
  2 19  1  0        0
M  END
>  <Reference Substance (en)>
N-Vanillylnonamide

>  <Product number>
89820

>  <CAS number>
2444-46-4

>  <Molecular formula>
C17H27NO3

>  <Molecular weight>
293.41

>  <Synonyms>
Nonanoic acid vanillylamide; Nonivamide; 8-Nordihydrocapsaicin; Pelargonic acid vanillylamide; Pseudocapsaicin; N-Vanillylpelargonamide

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Capsicum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89820

>  <SMILES>
CCCCCCCCC(NCC1=CC=C(O)C(OC)=C1)=O

$$$$
C11H13ClN2O
  cdxl220010282517572D

 15 16  0  0  1  0  0  0  0  0999 V2000
    2.4302   -0.3424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -0.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    1.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0        0
  3  5  2  0        0
  2  4  1  0        0
  4  7  1  0        0
  6  5  1  0        0
  6  7  2  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 10 11  2  0        0
 11  6  1  0        0
  3 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  2  1  0        0
 12 15  1  6        0
M  END
>  <Reference Substance (en)>
Vasicine hydrochloride

>  <Product number>
89821

>  <CAS number>
7174-27-8

>  <Molecular formula>
C11H12N2O × HCl

>  <Molecular weight>
224.69

>  <Synonyms>
Linarine hydrochloride; Peganine hydrochloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Galega sp.
Justicia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89821

>  <SMILES>
O[C@@H]1C2=NC3=C(C=CC=C3)CN2CC1.Cl

$$$$
C17H24O10
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -0.2633   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -2.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    0.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    2.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    2.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    3.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0        0
  7 29  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  3  7  1  0        0
  7  8  2  0        0
  6  9  1  1        0
  5 10  1  1        0
  4 11  1  1        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 12 18  1  6        0
 17 19  1  6        0
 15 20  1  6        0
 16 21  1  1        0
 14 22  1  1        0
  6 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25  5  1  0        0
 25 26  1  1        0
 23 27  2  0        0
 22 28  1  0        0
M  END
>  <Reference Substance (en)>
Verbenalin

>  <Product number>
89822

>  <CAS number>
548-37-8

>  <Molecular formula>
C17H24O10

>  <Molecular weight>
388.37

>  <Synonyms>
Cornin; Verbenaloside

>  <Class>
Isoprenoids

>  <Occurrence>
Cornus sp.
Verbena sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89822

>  <SMILES>
O=C(C1=CO[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])[C@@]1(C(C[C@@H]3C)=O)[H])OC

$$$$
C16H10O7
  cdxl220010282517572D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.1525    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789   -2.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0        0
  9 22  1  0        0
  1  2  2  0        0
  1  4  1  0        0
  2  6  1  0        0
  5  3  1  0        0
  3  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  2  0        0
 10  5  1  0        0
  4 11  2  0        0
  7 12  1  0        0
  1 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15  2  1  0        0
 13 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 14  1  0        0
 18 20  1  0        0
 17 21  1  0        0
M  END
>  <Reference Substance (en)>
Wedelolactone

>  <Product number>
89823

>  <CAS number>
524-12-9

>  <Molecular formula>
C16H10O7

>  <Molecular weight>
314.25

>  <Class>
Phenylpropanes

>  <Occurrence>
Eclipta sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89823

>  <SMILES>
O=C1C(C(C=C(O)C(O)=C2)=C2O3)=C3C(C(O)=CC(OC)=C4)=C4O1

$$$$
C28H38O6
  cdxl220010282517572D

 39 44  0  0  1  0  0  0  0  0999 V2000
   -4.2106   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -0.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    0.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    0.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    1.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -2.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 12  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 12  1  0        0
 13 14  1  0        0
  5 15  1  1        0
 14 16  1  6        0
  9 17  1  6        0
 10 18  1  1        0
 13 19  1  1        0
  4 20  2  0        0
 14 21  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 13  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  2  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 23 31  1  6        0
 24 32  1  6        0
 25 33  1  1        0
 28 34  1  0        0
 34 35  1  0        0
  3 36  1  1        0
  6 37  1  1        0
  7 37  1  1        0
 27 38  1  0        0
 29 39  2  0        0
M  END
>  <Reference Substance (en)>
Withaferin A

>  <Product number>
89824

>  <CAS number>
5119-48-2

>  <Molecular formula>
C28H38O6

>  <Molecular weight>
470.61

>  <Synonyms>
Withaferine

>  <Class>
Isoprenoids

>  <Occurrence>
Withania sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89824

>  <SMILES>
C[C@]12C(C=C[C@H](O)[C@@]1(O3)[C@H]3C[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@]4(CC[C@]5([H])[C@H](C)[C@@]6([H])CC(C)=C(CO)C(O6)=O)[H])=O

$$$$
C16H12O5
  cdxl220010282517572D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.1482    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    1.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
  4 20  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  2  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Wogonin

>  <Product number>
89825

>  <CAS number>
632-85-9

>  <Molecular formula>
C16H12O5

>  <Molecular weight>
284.27

>  <Synonyms>
5,7-Dihydroxy 8-methoxyflavone

>  <Class>
Flavonoids

>  <Occurrence>
Scutellaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89825

>  <SMILES>
O=C1C2=C(O)C=C(O)C(OC)=C2OC(C3=CC=CC=C3)=C1

$$$$
C20H28O4
  cdxl220010282517572D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -1.7862   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 16 17  2  0        0
 17 13  1  0        0
 16 15  1  0        0
  3 18  1  0        0
 19  7  1  0        0
  3  4  1  0        0
 18 20  2  0        0
 18 19  1  0        0
  5 21  1  1        0
  7 22  1  6        0
  3 23  1  6        0
 10 24  1  6        0
  9 25  1  6        0
  4 26  1  6        0
M  END
>  <Reference Substance (en)>
Marrubiin

>  <Product number>
89830

>  <CAS number>
465-92-9

>  <Molecular formula>
C20H28O4

>  <Molecular weight>
332.44

>  <Synonyms>
Marrubin

>  <Class>
Isoprenoids

>  <Occurrence>
Marrubium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89830

>  <SMILES>
O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])[C@@](O1)([H])C[C@@H](C)[C@]3(O)CCC4=COC=C4

$$$$
C23H28O11
  cdxl220010282517572D

 36 40  0  0  1  0  0  0  0  0999 V2000
    0.8609    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    0.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -2.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  5  1  0        0
  4  5  1  0        0
  5  6  2  0        0
  7  8  1  0        0
  8  4  1  0        0
  7  9  1  0        0
  8 10  1  6        0
  2 11  1  0        0
  1 12  1  0        0
  8 12  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 13  1  0        0
 16 19  1  0        0
 19 20  1  0        0
 19 21  2  0        0
 20 22  1  0        0
  4 22  1  6        0
  1 23  1  6        0
  7 24  1  1        0
  2 24  1  1        0
 25 23  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 25 31  1  1        0
 26 32  1  1        0
 28 33  1  1        0
 27 34  1  6        0
 29 35  1  6        0
 35 36  1  0        0
M  END
>  <Reference Substance (en)>
Albiflorin

>  <Product number>
89833

>  <CAS number>
39011-90-0

>  <Molecular formula>
C23H28O11

>  <Molecular weight>
480.47

>  <Class>
Isoprenoids

>  <Occurrence>
Paeonia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89833

>  <SMILES>
O=C1O[C@]2(C)[C@](C3)(O[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@]1(COC(C5=CC=CC=C5)=O)[C@]3([H])[C@H](C2)O

$$$$
C20H34O4
  cdxl220010282517572D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -2.5065    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -1.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.4017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 14  1  0        0
 10 11  2  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
  1 15  1  1        0
  3 16  1  0        0
  3 17  1  1        0
 16 18  1  0        0
  6 19  1  1        0
  5 20  1  6        0
  9 21  1  1        0
 12 22  1  0        0
 12 23  1  1        0
 22 24  1  0        0
 22 25  1  1        0
 24 26  1  0        0
M  END
>  <Reference Substance (en)>
Kirenol

>  <Product number>
89835

>  <CAS number>
52659-56-0

>  <Molecular formula>
C20H34O4

>  <Molecular weight>
338.49

>  <Class>
Isoprenoids

>  <Occurrence>
Sigesbeckia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89835

>  <SMILES>
O[C@@H]1C[C@](CO)(C)[C@](CCC2=C[C@]([C@@H](O)CO)(C)CC[C@@]32[H])([H])[C@@]3(C)C1

$$$$
C30H44O9
  cdxl220010282517572D

 43 48  0  0  1  0  0  0  0  0999 V2000
   -0.9230   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    2.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -0.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -2.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -2.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -2.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0        0
 37 42  1  6        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8 10  1  0        0
  9 10  1  0        0
  9 31  1  0        0
 10 14  1  0        0
 13 11  1  0        0
 11 31  1  0        0
 13 14  1  0        0
 12 13  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 12  1  0        0
 12 17  1  1        0
 18 19  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  2  0        0
 20 22  2  0        0
 13 23  1  1        0
 14 24  1  1        0
 10 25  1  1        0
  5 26  1  1        0
  6 27  1  1        0
  2 28  1  1        0
 26 29  2  0        0
  9 30  1  6        0
 26 32  1  0        0
 28 33  1  0        0
 33 34  1  0        0
 34 35  1  0        0
 35 36  1  0        0
 36 37  1  0        0
 37 38  1  0        0
 38 33  1  0        0
 35 39  1  1        0
 36 40  1  6        0
 33 41  1  6        0
M  END
>  <Reference Substance (en)>
Cymarin

>  <Product number>
89838

>  <CAS number>
508-77-0

>  <Molecular formula>
C30H44O9

>  <Molecular weight>
548.68

>  <Synonyms>
k-Strophanthin-alpha; Strophantin K

>  <Class>
Isoprenoids

>  <Occurrence>
Adonis sp.
Antiaris sp.
Apocynum sp.
Castilla sp.
Strophanthus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89838

>  <SMILES>
O=C1OCC([C@@H]2[C@@]3(C)CC[C@]4([H])[C@@]5(C=O)CC[C@H](O[C@]6([H])O[C@H](C)[C@@H](O)[C@H](C6)OC)C[C@@]5(O)CC[C@@]4([H])[C@@]3(O)CC2)=C1

$$$$
C16H14O4
  cdxl220010282517572D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.1473    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    0.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0        0
  3 19  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  7 17  2  0        0
  1 18  1  0        0
M  END
>  <Reference Substance (en)>
Alpinetin

>  <Product number>
89849

>  <CAS number>
1090-65-9

>  <Molecular formula>
C16H14O4

>  <Molecular weight>
270.29

>  <Synonyms>
7-Hydroxy 5-methoxyflavanone; 5-O-Methylpinocembrin

>  <Class>
Flavonoids

>  <Occurrence>
Amomum sp.
Piper sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89849

>  <SMILES>
O=C1C2=C(C=C(O)C=C2OC(C3=CC=CC=C3)C1)OC

$$$$
C32H42O16
  cdxl220010282517572D

 50 55  0  0  1  0  0  0  0  0999 V2000
    0.3764   -2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -2.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -1.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -0.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285   -1.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094    0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    0.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -2.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927    1.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0        0
 49 50  1  0        0
 19 47  1  0        0
 13 49  1  0        0
  1  5  1  0        0
  4  2  1  0        0
  2  3  1  0        0
  3  1  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  4  1  0        0
  4  9  1  6        0
  5 10  1  6        0
  6 11  1  6        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  2 17  1  6        0
 17 18  2  0        0
 18 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21 22  2  0        0
 22 17  1  0        0
 14 23  1  0        0
 20 24  1  0        0
 25 26  1  0        0
 26 27  1  0        0
 27 28  1  0        0
 28 29  1  0        0
 29 30  1  0        0
 30 25  1  0        0
 29 31  1  6        0
 27 32  1  6        0
 26 33  1  1        0
 28 34  1  1        0
 31 35  1  0        0
 25 23  1  6        0
 36 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 36  1  0        0
 38 42  1  1        0
 36 43  1  1        0
 37 44  1  6        0
 39 45  1  6        0
 43 46  1  0        0
 40 24  1  1        0
M  END
>  <Reference Substance (en)>
Pinoresinol diglucoside

>  <Product number>
89850

>  <CAS number>
63902-38-5

>  <Molecular formula>
C32H42O16

>  <Molecular weight>
682.68

>  <Class>
Phenylpropanes

>  <Occurrence>
Eucommia sp.
Linum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89850

>  <SMILES>
[H][C@@]12[C@@H](C3=CC(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=C3)OC[C@]1([H])[C@@H](C5=CC(OC)=C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)C=C5)OC2

$$$$
C27H43NO3
  cdxl220010282517572D

 39 44  0  0  1  0  0  0  0  0999 V2000
   -2.5783   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    1.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672   -1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -2.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -1.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    0.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -2.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    0.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -3.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  9 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 10  1  0        0
 11 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 17  1  0        0
 17 12  1  0        0
 16 18  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 17  1  0        0
 19 22  1  0        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 20  1  0        0
  2 26  1  1        0
  5 27  1  1        0
 17 28  1  1        0
 16 29  1  1        0
  4 30  1  6        0
 10 31  1  6        0
 12 32  1  6        0
 11 33  1  6        0
  9 34  1  1        0
 18 35  1  1        0
 18 36  1  6        0
  7 37  2  0        0
 24 38  1  1        0
 19 39  1  6        0
M  END
>  <Reference Substance (en)>
Sipeimine

>  <Product number>
89851

>  <CAS number>
61825-98-7

>  <Molecular formula>
C27H43NO3

>  <Molecular weight>
429.65

>  <Synonyms>
Imperialine; Kashmirine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Fritillaria sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89851

>  <SMILES>
O[C@H]1CC[C@@]2(C)[C@](C(C[C@]3([H])[C@]2([H])C[C@]4([H])[C@@]3([H])CC[C@]5([H])[C@@]4([H])CN6[C@](CC[C@H](C)C6)([H])[C@@]5(C)O)=O)([H])C1

$$$$
C14H18O9
  cdxl220010282517572D

 23 24  0  0  1  0  0  0  0  0999 V2000
    0.3557    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -0.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0        0
 19 21  1  0        0
 22 23  1  0        0
  5 19  1  0        0
  3 22  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12  7  1  0        0
  9 14  1  1        0
  7 15  1  1        0
  8 16  1  6        0
 10 17  1  6        0
 15 18  1  0        0
 11 13  1  1        0
 13  2  1  0        0
M  END
>  <Reference Substance (en)>
Vanillic acid 4-beta-D-glucoside

>  <Product number>
89856

>  <CAS number>
32142-31-7

>  <Molecular formula>
C14H18O9

>  <Molecular weight>
330.29

>  <Synonyms>
4-Hydroxy 3-methoxybenzoic acid 4-beta-D-glucoside

>  <Class>
Organic acids & Esters

>  <Occurrence>
Crataegus sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89856

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC(C(OC)=C2)=CC=C2C(O)=O)[C@@H]1O

$$$$
C15H22O
  cdxl220010282517572D

 16 17  0  0  1  0  0  0  0  0999 V2000
   -1.7806    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
  3 11  1  0        0
  2 12  2  0        0
  5 13  1  1        0
  8 14  1  1        0
 14 15  2  0        0
 14 16  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Cyperone

>  <Product number>
89857

>  <CAS number>
473-08-5

>  <Molecular formula>
C15H22O

>  <Molecular weight>
218.34

>  <Synonyms>
Eudesma 4,11-diene 3-one

>  <Class>
Isoprenoids

>  <Occurrence>
Cyperus sp.
Lycium sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89857

>  <SMILES>
CC1=C(C[C@H](C(C)=C)CC2)[C@]2(C)CCC1=O

$$$$
C12H8O4
  cdxl220010282517572D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.1461    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
  9 15  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
  2 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14  1  1  0        0
M  END
>  <Reference Substance (en)>
Bergapten

>  <Product number>
89865

>  <CAS number>
484-20-8

>  <Molecular formula>
C12H8O4

>  <Molecular weight>
216.19

>  <Synonyms>
Geralen; Heraclin; Majudin; 5-Methoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>

Anethum sp.
Angelica sp.
Apium sp.
Carum sp.
Citrus sp.
Conium sp.
Dictamnus sp.
Ficus sp.
Foeniculum sp.
Heracleum sp.
Levisticum sp.
Pastinaca sp.
Petroselinum sp.
Pimpinella sp.
Ruta sp.
Zanthoxyl
um sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89865

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3)=C3O1

$$$$
C12H8O4
  cdxl220010282517572D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.1460   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    1.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 10 15  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
  2 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 14  1  1  0        0
M  END
>  <Reference Substance (en)>
Xanthotoxin

>  <Product number>
89866

>  <CAS number>
298-81-7

>  <Molecular formula>
C12H8O4

>  <Molecular weight>
216.19

>  <Synonyms>
8-Methoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.Carum sp.
Citrus sp.
Conium sp.
Dictamnus sp.
Ficus sp.
Foeniculum sp.
Heracleum sp.
Pastinaca sp.
Petroselinum sp.
Pimpinella sp.
Ruta sp.
Zanthoxylum sp.


>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89866

>  <SMILES>
O=C1C=CC(C=C(C=CO2)C2=C3OC)=C3O1

$$$$
C21H22O4
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5672    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    1.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 22  2  0        0
 21  8  2  0        0
  8  5  1  0        0
  1  9  2  0        0
  7 10  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  2  0        0
 13 14  1  0        0
 13 15  1  0        0
 14 16  1  0        0
 16 17  1  0        0
 17 18  2  0        0
 18 19  1  0        0
 18 20  1  0        0
 21 22  1  0        0
 22 23  1  0        0
 23 24  2  0        0
 24 25  1  0        0
 25 21  1  0        0
M  END
>  <Reference Substance (en)>
Bergamottin

>  <Product number>
89868

>  <CAS number>
7380-40-7

>  <Molecular formula>
C21H22O4

>  <Molecular weight>
338.40

>  <Synonyms>
Bergaptin; 5-Geranoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Citrus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89868

>  <SMILES>
O=C1C=CC(C(OC/C=C(C)/CCC=C(C)C)=C(C=CO2)C2=C3)=C3O1

$$$$
CH4
  cdxl220010282517572D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <Reference Substance (en)>
Escin

>  <Product number>
89871

>  <CAS number>
6805-41-0

>  <Molecular formula>
-

>  <Molecular weight>
-

>  <Class>
Isoprenoids

>  <Occurrence>
Aesculus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89871

>  <SMILES>
#NV

$$$$
C10H18O
  cdxl220010282517572D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.6148    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  6  1  0        0
  2  3  2  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  5  7  1  0        0
  2  8  1  0        0
  7  9  1  0        0
  7 10  1  0        0
  7 11  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Terpineol

>  <Product number>
89872

>  <CAS number>
98-55-5

>  <Molecular formula>
C10H18O

>  <Molecular weight>
154.25

>  <Synonyms>
p-Menth 1-ene 8-ol

>  <Class>
Isoprenoids

>  <Occurrence>
Abies sp.
Acacia sp.
Amomum sp.
Apium sp.
Aristolochia sp.
Artemisia sp.
Asarum sp.
Atractylodes sp.
Boswellia sp.
Bursera sp.
Canarium sp.
Chaenomeles sp.
Chenopodium sp.
Cinnamomum sp.
Citrus sp.
Cr
oton sp.
Cuminum sp.
Dictamnus sp.
Elettaria sp.
Ephedra sp.
Ferula sp.
Ficus sp.
Glycyrrhiza sp.
Ilex sp.
Illicium sp.
Juniperus sp.
Laurus sp.
Lavandula sp.
Lippia sp.
Magnolia sp.
Melaleuca sp.
Mel
ilotus sp.
Mentha sp.
Myristica sp.
Myrtus sp.
Origanum sp.
Passiflora sp.
Pimpinella sp.
Pinus sp.
Piper sp.
Pistacia sp.
Rosa sp.
Rosmarinus sp.
Salvia sp.
Satureja sp.
Syzygium sp.
Tetraclinis sp.

Thuja sp.
Thymus sp.
Valeriana sp.
Vitis sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89872

>  <SMILES>
CC1=CCC(C(C)(O)C)CC1

$$$$
C13H10O5
  cdxl220010282517572D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.1460    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    0.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0        0
 17 18  1  0        0
 10 15  1  0        0
  9 17  1  0        0
  1  2  1  0        0
  3  4  1  0        0
  3  6  1  0        0
  4  5  2  0        0
  5  8  1  0        0
  7  6  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9  2  2  0        0
  1 10  2  0        0
 10  7  1  0        0
  3 11  2  0        0
  1 12  1  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  2  1  0        0
M  END
>  <Reference Substance (en)>
Isopimpinellin

>  <Product number>
89873

>  <CAS number>
482-27-9

>  <Molecular formula>
C13H10O5

>  <Molecular weight>
246.22

>  <Synonyms>
5,8-Dimethoxypsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Apium sp.
Citrus sp.
Ferula sp.
Heracleum sp.
Pastinaca sp.
Petroselinum sp.
Pimpinella sp.
Ruta sp.
Stellera sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89873

>  <SMILES>
O=C1C=CC(C(OC)=C2C(OC=C2)=C3OC)=C3O1

$$$$
C11H6O3
  cdxl220010282517572D

 14 16  0  0  0  0  0  0  0  0999 V2000
   -1.3566   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    0.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 12  1  0        0
 11  5  1  0        0
  1  9  2  0        0
 11 12  2  0        0
 10 11  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 10  2  0        0
M  END
>  <Reference Substance (en)>
Angelicin

>  <Product number>
89874

>  <CAS number>
523-50-2

>  <Molecular formula>
C11H6O3

>  <Molecular weight>
186.17

>  <Synonyms>
Isopsoralen

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Heracleum sp.
Pastinaca sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89874

>  <SMILES>
O=C1C=CC(C=CC2=C3C=CO2)=C3O1

$$$$
C17H18O7
  cdxl220010282517572D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.9237   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
  7 23  1  0        0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  8 12  1  0        0
 12 13  1  0        0
 14 13  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 15 19  1  0        0
 10 20  1  0        0
 20 21  2  0        0
 21 22  1  0        0
 22  9  1  0        0
M  END
>  <Reference Substance (en)>
Byakangelicin 

>  <Product number>
89875

>  <CAS number>
19573-01-4

>  <Molecular formula>
C17H18O7

>  <Molecular weight>
334.33

>  <Synonyms>
Biacangelicin; Bjacangelicin

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Amyris sp.
Citrus sp.
Dorstenia sp.
Heracleum sp.
Mallotus sp.
Murraya sp.
Peucedanum sp.
Ruta sp.
Thapsia sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89875

>  <SMILES>
O=C1C=CC(C(OC)=C(C=CO2)C2=C3OCC(O)C(O)(C)C)=C3O1

$$$$
C16H14O5
  cdxl220010282517572D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -2.1923    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0        0
  1  4  1  0        0
  2  3  2  0        0
  3  6  1  0        0
  5  4  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 10  2  0        0
  9  8  2  0        0
  8  5  1  0        0
  9 10  1  0        0
  1 11  2  0        0
  7 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 14 16  1  0        0
 16 15  1  0        0
 15 17  1  0        0
 15 18  1  0        0
 10 19  1  0        0
 19 20  2  0        0
 20 21  1  0        0
 21  9  1  0        0
M  END
>  <Reference Substance (en)>
Oxypeucedanin

>  <Product number>
89876

>  <CAS number>
737-52-0

>  <Molecular formula>
C16H14O5

>  <Molecular weight>
286.28

>  <Class>
Phenylpropanes

>  <Occurrence>
Angelica sp.
Citrus sp.
Petroselinum sp.
Pimpinella sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89876

>  <SMILES>
O=C1C=CC(C(OCC2C(C)(C)O2)=C(C=CO3)C3=C4)=C4O1

$$$$
C14H18O7
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -0.3577    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  7  9  1  0        0
  2 16  1  0        0
 10 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 10  1  0        0
 14 16  1  1        0
 12 17  1  1        0
 10 18  1  1        0
 11 19  1  6        0
 13 20  1  6        0
 18 21  1  0        0
M  END
>  <Reference Substance (en)>
Picein

>  <Product number>
89883

>  <CAS number>
530-14-3

>  <Molecular formula>
C14H18O7

>  <Molecular weight>
298.29

>  <Synonyms>
Ameliaroside; p-Hydroxyacetophenone D-glucoside; Piceoside; Salicinerein; Salinigrin

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Salix sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89883

>  <SMILES>
O=C(C)C1=CC=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1

$$$$
C24H32O7
  cdxl220010282517572D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.6369   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0        0
 22 23  1  0        0
 24 25  1  0        0
 26 27  1  0        0
 28 29  1  0        0
 30 31  1  0        0
  8 20  1  0        0
 11 22  1  0        0
 12 24  1  0        0
 13 26  1  0        0
 15 28  1  0        0
 16 30  1  0        0
 10  5  1  0        0
  6  1  1  0        0
  1  2  1  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  9  1  0        0
  5  6  2  0        0
  6  7  1  0        0
  7 16  2  0        0
 15  8  2  0        0
  8  5  1  0        0
  9 10  2  0        0
 10 11  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14  9  1  0        0
 15 16  1  0        0
  2 17  1  0        0
  3 18  1  0        0
  3 19  1  0        0
M  END
>  <Reference Substance (en)>
Schisandrol A

>  <Product number>
89885

>  <CAS number>
7432-28-2

>  <Molecular formula>
C24H32O7

>  <Molecular weight>
432.52

>  <Synonyms>
Schisandrin; Schizandrin; Schizandrol A; Wuweizi alcohol A; Wuweizichun A

>  <Class>
Phenylpropanes

>  <Occurrence>
Schisandra sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89885

>  <SMILES>
CC1CC(C=C2OC)=C(C(OC)=C2OC)C(C(OC)=C(C(OC)=C3)OC)=C3CC1(O)C

$$$$
C20H20O5
  cdxl220010282517572D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.5010   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -2.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5 10  1  0        0
  6  7  1  0        0
  7  8  1  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  2  0        0
 12 13  1  0        0
 13 14  2  0        0
 14 15  1  0        0
 15 16  2  0        0
 16 11  1  0        0
  9 11  1  0        0
  4 17  1  0        0
 17 18  1  0        0
 18 19  2  0        0
 19 20  1  0        0
 19 21  1  0        0
 14 22  1  0        0
  1 23  1  0        0
  3 24  1  0        0
  7 25  2  0        0
M  END
>  <Reference Substance (en)>
8-Prenylnaringenin

>  <Product number>
89886

>  <CAS number>
68682-02-0

>  <Molecular formula>
C20H20O5

>  <Molecular weight>
340.38

>  <Synonyms>
Flavaprenin; Sophoraflavanone B; 4',5,7-Trihydroxy 8-prenylflavanone

>  <Class>
Flavonoids

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89886

>  <SMILES>
CC(C)=CCC1=C2C(C(CC(C3=CC=C(O)C=C3)O2)=O)=C(O)C=C1O

$$$$
C21H18ClNO4
  cdxl220010282517572D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.7739   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    0.4136    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -1.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    1.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    0.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    1.0807    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 23 24  1  0        0
 25 26  1  0        0
  3 23  1  0        0
  2 25  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  6  2  0        0
  5  4  2  0        0
  4  1  1  0        0
  5  6  1  0        0
  5  9  1  0        0
  6  7  1  0        0
  7  8  2  0        0
  8 10  1  0        0
  9 10  1  0        0
 10 14  2  0        0
 13 11  2  0        0
 11 12  1  0        0
 12  9  2  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 19  2  0        0
 18 16  2  0        0
 16 13  1  0        0
  8 17  1  0        0
 18 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 22  1  0        0
 22 18  1  0        0
M  CHG  2   8   1  27  -1
M  END
>  <Reference Substance (en)>
Chelerythrine chloride

>  <Product number>
89896

>  <CAS number>
3895-92-9

>  <Molecular formula>
C21H18NO4Cl

>  <Molecular weight>
383.83

>  <Synonyms>
Toddaline chloride

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Chelidonium sp.
Eschscholzia sp.
Sanguinaria sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89896

>  <SMILES>
C[N+]1=CC2=C(C(OC)=CC=C2C3=CC=C4C(C=C(OCO5)C5=C4)=C13)OC.[Cl-]

$$$$
C21H23NO5
  cdxl220010282517572D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.5802   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0        0
 26 27  1  0        0
 15 24  1  0        0
 16 26  1  0        0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  4  7  1  0        0
  7  8  1  0        0
  9 10  1  0        0
 10  5  1  0        0
  8 11  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14  9  1  0        0
 13 15  2  0        0
 15 16  1  0        0
 16 17  2  0        0
 17 18  1  0        0
 18 14  2  0        0
  1 19  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21  2  1  0        0
 10 22  2  0        0
 11 23  1  0        0
M  END
>  <Reference Substance (en)>
alpha-Allocryptopine

>  <Product number>
89897

>  <CAS number>
485-91-6

>  <Molecular formula>
C21H23NO5

>  <Molecular weight>
369.41

>  <Synonyms>
alpha-Fagarine; beta-Homochelidonine; Thalictrimine

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Adlumia sp.
Argemone sp.
Chelidonium sp.
Corydalis sp.
Dicentra sp.
Eschscholzia sp.
Fagara sp.
Glaucium sp.
Macleaya sp.
Papaver sp.
Sanguinaria sp.
Thalictrum sp.
Zanthoxylum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89897

>  <SMILES>
O=C(C1=CC(OCO2)=C2C=C1CCN(C)CC3=C4OC)CC3=CC=C4OC

$$$$
C15H20O4
  cdxl220010282517572D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.6817    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  1  1  0        0
  5  6  2  0        0
  3  7  2  0        0
  4  8  1  0        0
  4  9  1  0        0
  8 10  1  0        0
  9 11  1  0        0
 11 12  2  0        0
 10 13  2  0        0
 12 14  1  0        0
 12 15  1  0        0
 13 16  1  0        0
 13 17  1  0        0
  1 18  1  0        0
  2 19  1  0        0
M  END
>  <Reference Substance (en)>
Hulupinic acid

>  <Product number>
89899

>  <CAS number>
1891-42-5

>  <Molecular formula>
C15H20O4

>  <Molecular weight>
264.32

>  <Class>
Aldehydes & Ketones

>  <Occurrence>
Humulus sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89899

>  <SMILES>
O=C(C(O)=C1O)C(CC=C(C)C)(CC=C(C)C)C1=O

$$$$
C15H20O6
  cdxl220010282517572D

 21 22  0  0  1  0  0  0  0  0999 V2000
   -3.5751   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    2.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 15 17  1  6        0
 13 18  1  6        0
 12 19  1  1        0
 14 20  1  1        0
 17 21  1  0        0
 11 10  1  6        0
M  END
>  <Reference Substance (en)>
Rosin

>  <Product number>
89902

>  <CAS number>
85026-55-7

>  <Molecular formula>
C15H20O6

>  <Molecular weight>
296.32

>  <Synonyms>
Chinese rosin W; Rosin X

>  <Class>
Phenylpropanes

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89902

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC/C=C/C2=CC=CC=C2)O[C@H](CO)[C@H]1O

$$$$
C20H28O10
  cdxl220010282517572D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -4.4455    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    2.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    1.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    1.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -0.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854   -1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -0.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0        0
  2  3  1  0        0
  3  4  2  0        0
  4  5  1  0        0
  5  6  2  0        0
  6  1  1  0        0
  5  7  1  0        0
  7  8  2  0        0
  8  9  1  0        0
  9 10  1  0        0
 11 12  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 15  1  0        0
 15 16  1  0        0
 16 11  1  0        0
 15 17  1  6        0
 13 18  1  6        0
 12 19  1  1        0
 14 20  1  1        0
 17 21  1  0        0
 11 10  1  6        0
 22 21  1  6        0
 22 23  1  0        0
 23 24  1  0        0
 24 25  1  0        0
 25 26  1  0        0
 26 22  1  0        0
 23 27  1  1        0
 25 28  1  1        0
 24 29  1  6        0
 28 30  1  0        0
M  END
>  <Reference Substance (en)>
Rosarin

>  <Product number>
89903

>  <CAS number>
84954-93-8

>  <Molecular formula>
C20H28O10

>  <Molecular weight>
428.44

>  <Class>
Phenylpropanes

>  <Occurrence>
Rhodiola sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89903

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC/C=C/C2=CC=CC=C2)O[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O3)[C@H]1O

$$$$
C50H83NO21
  cdxl220010282517572D

 82 91  0  0  1  0  0  0  0  0999 V2000
    6.2708    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091    0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -0.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6595    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -2.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9454   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9454   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163   -1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865    1.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155    1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    0.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -2.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -3.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -1.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -2.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2312    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   -1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    0.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2298    0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2298    2.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008    3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5149    3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1        0
  1  6  1  6        0
  2  3  1  0        0
  3  4  1  0        0
  4  5  1  0        0
  5  6  1  0        0
  7  8  1  0        0
  7 10  1  0        0
  8  9  1  0        0
  9 12  1  0        0
 11 10  1  0        0
 11 12  1  0        0
 11 15  1  0        0
 12 13  1  0        0
 13 14  1  0        0
 14 16  1  0        0
 15 16  1  0        0
 15 18  1  0        0
 16 20  1  0        0
 19 17  1  0        0
 17 18  1  0        0
 19 20  1  0        0
 20 21  1  0        0
 21 23  1  0        0
 22 19  1  0        0
 22 23  1  0        0
 23 25  1  0        0
  1 24  1  0        0
 24 22  1  0        0
  1 25  1  0        0
  8 26  1  1        0
 11 27  1  1        0
 15 28  1  6        0
 16 29  1  1        0
 20 30  1  6        0
 19 31  1  1        0
 22 32  1  6        0
 23 33  1  6        0
 24 34  1  6        0
  4 35  1  6        0
 12 36  1  6        0
 26 37  1  0        0
 37 38  1  0        0
 38 39  1  0        0
 39 40  1  0        0
 40 41  1  0        0
 41 42  1  0        0
 42 37  1  0        0
 40 43  1  1        0
 43 44  1  0        0
 44 45  1  0        0
 45 46  1  0        0
 46 47  1  0        0
 47 48  1  0        0
 48 49  1  0        0
 49 44  1  0        0
 46 50  1  6        0
 50 51  1  0        0
 51 52  1  0        0
 52 53  1  0        0
 53 54  1  0        0
 54 55  1  0        0
 55 56  1  0        0
 56 51  1  0        0
 45 57  1  1        0
 57 58  1  0        0
 58 59  1  0        0
 59 60  1  0        0
 60 61  1  0        0
 61 62  1  0        0
 62 63  1  0        0
 63 58  1  0        0
 39 64  1  1        0
 64 65  1  0        0
 41 66  1  1        0
 42 67  1  6        0
 37 68  1  6        0
 44 69  1  1        0
 48 70  1  6        0
 70 71  1  0        0
 47 72  1  1        0
 54 73  1  1        0
 53 74  1  6        0
 52 75  1  1        0
 51 76  1  1        0
 58 77  1  6        0
 63 78  1  6        0
 62 79  1  1        0
 61 80  1  6        0
 60 81  1  1        0
 81 82  1  0        0
M  END
>  <Reference Substance (en)>
Tomatine

>  <Product number>
89905

>  <CAS number>
17406-45-0

>  <Molecular formula>
C50H83NO21

>  <Molecular weight>
1034.21

>  <Synonyms>
Lycopersicin

>  <Class>
Nitrogen-containing Compounds

>  <Occurrence>
Lycopersicon sp.
Solanum sp.

>  <Prices>
Price information, SDS and exemplary CoA  are available in our webshop: https://phyproof.phytolab.de/en/#/


>  <Webshop Link>
https://phyproof.phytolab.com/en/reference-substances/details/89905

>  <SMILES>
C[C@]12CC[C@H](O[C@]3([H])O[C@H](CO)[C@H](O[C@@]4([H])[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@]6([H])[C@H](O)[C@@H](O)[C@H](O)CO6)[C@H](O)[C@@H](CO)O4)[C@H](O)[C@H]3O)C[C@]1([H
])CC[C@]7([H])[C@]2([H])CC[C@@]8(C)[C@@]7([H])C[C@@](O9)([H])[C@]8([H])[C@H](C)[C@]%109NC[C@@H](C)CC%10

$$$$
